Coronene

Description

Coronene (also known as superbenzene) is a polycyclic aromatic hydrocarbon (PAH) comprising six peri-fused benzene rings. Its chemical formula is C 24H 12. It is a yellow material that dissolves in such solvents as benzene, toluene, and dichloromethane. Its solutions emit blue light fluorescence under UV light. Its emission spectrum is not symmetrical with its excitation spectrum and varies in the number of bands and their relative intensities depending on the solvent. It has been used as a solvent probe, similar to pyrene.
It occurs naturally as the very rare mineral carpathite, which is characterized by flakes of pure coronene embedded in sedimentary rock. This mineral may be created from ancient hydrothermal vent activity. In earlier times this mineral was also called Karpatite or Pendletonite.
Coronene is produced in the petroleum-refining process of hydrocracking, where it can dimerize to a fifteen ring PAH, trivially named "dicoronylene" (formally named benzo[10,11]phenanthro[2',3',4',5',6':4,5,6,7]chryseno[1,2,3-bc]coronene or benzo[1,2,3-bc:4,5,6-b'c']dicoronene).
The compound is of theoretical interest to organic chemists because of its aromaticity. It can be described by 20 resonance structures or by a set of three mobile Clar sextets. In the Clar sextet case, the most stable structure for coronene has only the three isolated outer sextets as fully aromatic although superaromaticity would still be possible when these sextets are able to migrate into the next ring.
According to in silico calculations on the following hypothetical isodesmic reactions, coronene has a somewhat higher resonance energy per pi electron (REPE) than benzene:
coronene + 24 * ethylene → 18 * butadiene REPE 4.2 kcal/mol (17.6 kJ/mol) benzene + 3 * ethylene → 3 * butadiene REPE 3.6 kcal/mol (15 kJ/mol)
On the other hand, the perimeter C–C bond length alternations are larger than in benzene.

Basic Info

Chemical Name	Coronene
Synonyms	EINECS 205-881-7; [6]circulene; X1001757-9; Dibenzo(ghi,pqr)perylene; superbenzene; Hexabenzobenzene; Expand
CAS No.	191-07-1
Molecular Formula	C24H12
Molecular Weight	300.35200
PSA	0.00000
LogP	6.91920

Numbering system

MDL number	MFCD00004134
BRN number	658468
EINECS number	205-881-7
RTECS number	GM5400000
PubChem number	24860308

Properties

Appearance & Physical State	yellow to gold fibrous powder
Density	1.467g/cm3
Boiling Point	525ºC
Melting Point	438-440ºC
Flash Point	6ºC
Refractive Index	2.139
Stability	Stable. Combustible. Incompatible with strong oxidizing agents.
Storage Condition	2-8ºC
Vapor Pressure	1.3E-10mmHg at 25°C

Safety Info

Hazard Class	6.1(b)
Safety Statements	S36/37
HS Code	2914190090
Packing Group	III
WGK Germany	3
RIDADR	UN 2811
Risk Statements	R20/21/22
Hazard Codes	Xn

Synthesis Route

Total 8 Documents >>

: 681164-24-9
9,10-dihydro-9,10-di(penta-1,4-diyn-3-ylidene)anthracene

: 191-07-1
Coronene

Detail>>

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MSDS

Total 2 Documents >>

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SDS 1.0

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Download/Modify | Technical supported by XiXisys.com. For US version, EU version (23 languages) and more, please refer to xixisys.com/en/sds/search

1.Identification

1.1 GHS Product identifier

Product name	coronene

1.2 Other means of identification

Product number	-
Other names	EINECS 205-881-7

1.3 Recommended use of the chemical and restrictions on use

Identified uses	For industry use only.
Uses advised against	no data available

1.4 Supplier's details

Company	MOLBASE (Shanghai) Biotechnology Co., Ltd.
Address	Floor 4 & 5, Building 12, No. 1001 North Qinzhou Road, Xuhui District, Shanghai, China
Telephone	+86(21)64956998
Fax	+86(21)54365166

1.5 Emergency phone number

Emergency phone number	+86-400-6021-666
Service hours	Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

2.Hazard identification

2.1 Classification of the substance or mixture

Specific target organ toxicity – single exposure, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H371 May cause damage to organs
Precautionary statement(s)
Prevention	P260 Do not breathe dust/fume/gas/mist/vapours/spray. P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product.
Response	P308+P311 IF exposed or concerned: Call a POISON CENTER/doctor/...
Storage	P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

3.Composition/information on ingredients

3.1 Substances

Chemical name	Common names and synonyms	CAS number	EC number	Concentration
coronene	coronene	191-07-1	none	100%

4.First-aid measures

4.1 Description of necessary first-aid measures

General advice

Consult a physician. Show this safety data sheet to the doctor in attendance.

If inhaled

If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.

In case of skin contact

Wash off with soap and plenty of water. Consult a physician.

In case of eye contact

Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician.

If swallowed

Never give anything by mouth to an unconscious person. Rinse mouth with water. Consult a physician.

4.2 Most important symptoms/effects, acute and delayed

no data available

4.3 Indication of immediate medical attention and special treatment needed, if necessary

no data available

5.Fire-fighting measures

5.1 Extinguishing media

Suitable extinguishing media

Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.

5.2 Specific hazards arising from the chemical

no data available

5.3 Special protective actions for fire-fighters

Wear self-contained breathing apparatus for firefighting if necessary.

6.Accidental release measures

6.1 Personal precautions, protective equipment and emergency procedures

Use personal protective equipment. Avoid dust formation. Avoid breathing vapours, mist or gas. Ensure adequate ventilation. Evacuate personnel to safe areas. Avoid breathing dust. For personal protection see section 8.

6.2 Environmental precautions

Prevent further leakage or spillage if safe to do so. Do not let product enter drains. Discharge into the environment must be avoided.

6.3 Methods and materials for containment and cleaning up

Pick up and arrange disposal. Sweep up and shovel. Keep in suitable, closed containers for disposal.

7.Handling and storage

7.1 Precautions for safe handling

Avoid contact with skin and eyes. Avoid formation of dust and aerosols. Avoid exposure - obtain special instructions before use.Provide appropriate exhaust ventilation at places where dust is formed. For precautions see section 2.2.

7.2 Conditions for safe storage, including any incompatibilities

Store in cool place. Keep container tightly closed in a dry and well-ventilated place.

8.Exposure controls/personal protection

8.1 Control parameters

Occupational Exposure limit values

no data available

Biological limit values

no data available

8.2 Appropriate engineering controls

Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and at the end of workday.

8.3 Individual protection measures, such as personal protective equipment (PPE)

Eye/face protection

Safety glasses with side-shields conforming to EN166. Use equipment for eye protection tested and approved under appropriate government standards such as NIOSH (US) or EN 166(EU).

Skin protection

Wear impervious clothing. The type of protective equipment must be selected according to the concentration and amount of the dangerous substance at the specific workplace. Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique(without touching glove's outer surface) to avoid skin contact with this product. Dispose of contaminated gloves after use in accordance with applicable laws and good laboratory practices. Wash and dry hands. The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and the standard EN 374 derived from it.

Respiratory protection

Wear dust mask when handling large quantities.

Thermal hazards

no data available

9.Physical and chemical properties

Physical state	yellow to gold fibrous powder
Colour	no data available
Odour	no data available
Melting point/ freezing point	440°C(lit.)
Boiling point or initial boiling point and boiling range	525°C(lit.)
Flammability	no data available
Lower and upper explosion limit / flammability limit	no data available
Flash point	92°C(lit.)
Auto-ignition temperature	no data available
Decomposition temperature	no data available
pH	no data available
Kinematic viscosity	no data available
Solubility	no data available
Partition coefficient n-octanol/water (log value)	no data available
Vapour pressure	1.3E-10mmHg at 25°C
Density and/or relative density	1.467g/cm3
Relative vapour density	no data available
Particle characteristics	no data available

10.Stability and reactivity

10.1 Reactivity

no data available

10.2 Chemical stability

Stable under recommended storage conditions.

10.3 Possibility of hazardous reactions

no data available

10.4 Conditions to avoid

no data available

10.5 Incompatible materials

no data available

10.6 Hazardous decomposition products

no data available

11.Toxicological information

Acute toxicity

Oral: no data available
Inhalation: no data available
Dermal: no data available

Skin corrosion/irritation

no data available

Serious eye damage/irritation

no data available

Respiratory or skin sensitization

no data available

Germ cell mutagenicity

no data available

Carcinogenicity

no data available

Reproductive toxicity

no data available

STOT-single exposure

no data available

STOT-repeated exposure

no data available

Aspiration hazard

no data available

12.Ecological information

12.1 Toxicity

Toxicity to fish: no data available
Toxicity to daphnia and other aquatic invertebrates: no data available
Toxicity to algae: no data available
Toxicity to microorganisms: no data available

12.2 Persistence and degradability

no data available

12.3 Bioaccumulative potential

no data available

12.4 Mobility in soil

no data available

12.5 Other adverse effects

no data available

13.Disposal considerations

13.1 Disposal methods

Product

The material can be disposed of by removal to a licensed chemical destruction plant or by controlled incineration with flue gas scrubbing. Do not contaminate water, foodstuffs, feed or seed by storage or disposal. Do not discharge to sewer systems.

Contaminated packaging

Containers can be triply rinsed (or equivalent) and offered for recycling or reconditioning. Alternatively, the packaging can be punctured to make it unusable for other purposes and then be disposed of in a sanitary landfill. Controlled incineration with flue gas scrubbing is possible for combustible packaging materials.

14.Transport information

14.1 UN Number

ADR/RID: UN3261

IMDG: UN3261

IATA: UN3261

14.2 UN Proper Shipping Name

ADR/RID: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.

IMDG: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.

IATA: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.

14.3 Transport hazard class(es)

ADR/RID: 8

IMDG: 8

IATA: 8

14.4 Packing group, if applicable

ADR/RID: III

IMDG: III

IATA: III

14.5 Environmental hazards

ADR/RID: no

IMDG: no

IATA: no

14.6 Special precautions for user

no data available

14.7 Transport in bulk according to Annex II of MARPOL 73/78 and the IBC Code

no data available

15.Regulatory information

15.1 Safety, health and environmental regulations specific for the product in question

Chemical name	Common names and synonyms	CAS number	EC number
coronene	coronene	191-07-1	none
European Inventory of Existing Commercial Chemical Substances (EINECS)			Listed.
EC Inventory			Listed.
United States Toxic Substances Control Act (TSCA) Inventory			Not Listed.
China Catalog of Hazardous chemicals 2015			Not Listed.
New Zealand Inventory of Chemicals (NZIoC)			Listed.
Philippines Inventory of Chemicals and Chemical Substances (PICCS)			Not Listed.
Vietnam National Chemical Inventory			Not Listed.
Chinese Chemical Inventory of Existing Chemical Substances (China IECSC)			Not Listed.

16.Other information

Information on revision

Creation Date	Aug 11, 2017
Revision Date	Aug 11, 2017

Abbreviations and acronyms

CAS: Chemical Abstracts Service
ADR: European Agreement concerning the International Carriage of Dangerous Goods by Road
RID: Regulation concerning the International Carriage of Dangerous Goods by Rail
IMDG: International Maritime Dangerous Goods
IATA: International Air Transportation Association
TWA: Time Weighted Average
STEL: Short term exposure limit
LC50: Lethal Concentration 50%
LD50: Lethal Dose 50%
EC50: Effective Concentration 50%

References

IPCS - The International Chemical Safety Cards (ICSC), website: http://www.ilo.org/dyn/icsc/showcard.home
HSDB - Hazardous Substances Data Bank, website: https://toxnet.nlm.nih.gov/newtoxnet/hsdb.htm
IARC - International Agency for Research on Cancer, website: http://www.iarc.fr/
eChemPortal - The Global Portal to Information on Chemical Substances by OECD, website: http://www.echemportal.org/echemportal/index?pageID=0&request_locale=en
CAMEO Chemicals, website: http://cameochemicals.noaa.gov/search/simple
ChemIDplus, website: http://chem.sis.nlm.nih.gov/chemidplus/chemidlite.jsp
ERG - Emergency Response Guidebook by U.S. Department of Transportation, website: http://www.phmsa.dot.gov/hazmat/library/erg
Germany GESTIS-database on hazard substance, website: http://www.dguv.de/ifa/gestis/gestis-stoffdatenbank/index-2.jsp
ECHA - European Chemicals Agency, website: https://echa.europa.eu/

Disclaimer: The above information is believed to be correct but does not purport to be all inclusive and shall be used only as a guide. The information in this document is based on the present state of our knowledge and is applicable to the product with regard to appropriate safety precautions. It does not represent any guarantee of the properties of the product. We as supplier shall not be held liable for any damage resulting from handling or from contact with the above product.

MSDS Expand

MSDS

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Name:	Coronene Material Safety Data Sheet
Synonym:	Hexobenzobenzen
CAS:	191-07-1

Section 1 - Chemical Product MSDS Name:Coronene Material Safety Data Sheet
Synonym:Hexobenzobenzen

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
191-07-1	Coronene	ca.100	205-881-7

Hazard Symbols: T+
Risk Phrases: 26/27 39

Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Very toxic by inhalation and in contact with skin. Danger of very serious irreversible effects.The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

Section 4 - FIRST AID MEASURES
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:

Section 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use agent most appropriate to extinguish fire. Use water spray, dry chemical, carbon dioxide, or appropriate foam.

Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up or absorb material, then place into a suitable clean, dry, closed container for disposal. Avoid generating dusty conditions. Provide ventilation.

Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Use with adequate ventilation.
Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 191-07-1: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Powder
Color: yellow to gold
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 525 deg C @ 760.00mm Hg
Freezing/Melting Point: > 360 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C24H12
Molecular Weight: 300.35

Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stability unknown.
Conditions to Avoid:
Incompatible materials, dust generation.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 191-07-1: GM5400000 LD50/LC50:
Not available.
Carcinogenicity:
Coronene - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

Section 12 - ECOLOGICAL INFORMATION
Other No information available.

Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

Section 14 - TRANSPORT INFORMATION

IATA
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.*
Hazard Class: 6.1
UN Number: 2811
Packing Group: III
IMO
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing Group: III
RID/ADR
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing group: III

Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: T+
Risk Phrases:
R 26/27 Very toxic by inhalation and in contact with
skin.
R 39 Danger of very serious irreversible effects.
Safety Phrases:
S 28A After contact with skin, wash immediately with
plenty of water.
S 36/37 Wear suitable protective clothing and
gloves.
S 37 Wear suitable gloves.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 191-07-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 191-07-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 191-07-1 is not listed on the TSCA inventory.
It is for research and development use only.

SECTION 16 - ADDITIONAL INFORMATION
N/A

Spectrum

Total 2 Documents >>

1H NMR : PredictExpand: NMR Spectrum 1H NMR : Predict
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Toxicity

Total 2 Documents >>

Exposure Route	Type of Test	Species Observed	Dose/Duration	Toxic Effects
Administration onto the skin	TDLo - Lowest published toxic dose	Rodent - mouse	20 mg/kg/W-I	1.Tumorigenic-equivocal tumorigenic agent by RTECS criteria 2.Skin and Appendages-tumors 3.Tumorigenic-tumors at site of application
-	Mutation in microorganisms	-	1 ug/plate/48H	-

Precursor

Total 9 Documents >>

: 283-80-7
[2,2,2]-PARACYCLOPHANE

: 7499-48-1
9,12-dimethyl-dibenzo[c,g]phenanthrene-3,4-dicarboxylic acid-anhydride

: 681164-24-9
9,10-dihydro-9,10-di(penta-1,4-diyn-3-ylidene)anthracene

: 190-55-6
Dibenzo[bc,kl]coronene

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Downstream Product

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: 22138-86-9
coronene-1-carbaldehyde

: 2437-54-9
1,4,6-trichloronaphthalene

: 98570-53-7
Benzo[1,2,3-bc:4,5,6-b'c']dicoronene

: 51207-31-9
2,3,7,8-Tetrachlorodibenzofuran

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191-07-1

C24H12

Description

Basic Info

Chemical Name

Synonyms

CAS No.

Molecular Formula

Molecular Weight

PSA

LogP

Numbering system

Properties

Appearance & Physical State

Density

Boiling Point

Melting Point

Flash Point

Refractive Index

Stability

Storage Condition

Vapor Pressure

Safety Info

Hazard Class

Safety Statements

HS Code

Packing Group

WGK Germany

RIDADR

Risk Statements

Hazard Codes

Synthesis Route

MSDS

SDS 1.0

SDS 1.0

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

1.Identification

1.1 GHS Product identifier

1.2 Other means of identification

1.3 Recommended use of the chemical and restrictions on use

1.4 Supplier's details

1.5 Emergency phone number

2.Hazard identification

2.1 Classification of the substance or mixture

2.2 GHS label elements, including precautionary statements

2.3 Other hazards which do not result in classification

3.Composition/information on ingredients

3.1 Substances

4.First-aid measures

4.1 Description of necessary first-aid measures

General advice

If inhaled

In case of skin contact

In case of eye contact

If swallowed

4.2 Most important symptoms/effects, acute and delayed

4.3 Indication of immediate medical attention and special treatment needed, if necessary

5.Fire-fighting measures

5.1 Extinguishing media

Suitable extinguishing media

5.2 Specific hazards arising from the chemical

5.3 Special protective actions for fire-fighters

6.Accidental release measures

6.1 Personal precautions, protective equipment and emergency procedures

6.2 Environmental precautions

6.3 Methods and materials for containment and cleaning up

7.Handling and storage

7.1 Precautions for safe handling

7.2 Conditions for safe storage, including any incompatibilities

8.Exposure controls/personal protection

8.1 Control parameters

Occupational Exposure limit values

Biological limit values

8.2 Appropriate engineering controls

8.3 Individual protection measures, such as personal protective equipment (PPE)

Eye/face protection

Skin protection

Respiratory protection