111-69-3 structure, C6H8N2
1,4-Dicyanobutane
CAS No.: 111-69-3 Formula: C6H8N2 Molecular Weight: 108.14100
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1,4-Dicyanobutane

CAS No.:

111-69-3

Formula:

C6H8N2

Molecular Weight: 108.14100
Suppliers: All (33) China Suppliers (33) Price Available (8) Contractor (3)

Description

Adiponitrile is the organic compound with the formula (CH2)4(CN)2. This dinitrile, a viscous, colourless liquid, is an important precursor to the polymer nylon-6,6. In 2005, about one billion kilograms were produced annually.

Basic Info

Chemical Name

1,4-Dicyanobutane

Synonyms

Tetramethylene Dicyanide; Adiponitrile; Hexanedinitrile;

CAS No.

111-69-3

Molecular Formula

C6H8N2

Molecular Weight

108.14100

PSA

47.58000

LogP

1.59396

Numbering system

PubChem number 24894156
BRN number 1740005
MDL number MFCD00001975
EINECS number 203-896-3
RTECS number AV2625000

Properties

Appearance & Physical State

clear colorless to slightly yellow liquid

Density

0.951

Boiling Point

295ºC

Melting Point

41642ºC

Freezing Point

1℃

Flash Point

163ºC

Refractive Index

1.437-1.439

Water Solubility

90 g/L (20 ºC)

Vapor Density

3.7 (vs air)

Vapor Pressure

0.01 mm Hg ( 40 °C)

Safety Info

RTECS

AV2625000

Hazard Class

6.1

Safety Statements

S26-S39-S45

HS Code

2926909020

WGK Germany

1

Packing Group

III

RIDADR

UN 2205

Risk Statements

R23/25; R36/38

Hazard Codes

T

SDS 1.0

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SAFETY DATA SHEETS

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

Version: 1.0

Creation Date: Aug 10, 2017

Revision Date: Aug 10, 2017

1.Identification

1.1 GHS Product identifier

Product name 1,4-Dicyanobutane

1.2 Other means of identification

Product number -
Other names Tetramethylene Dicyanide

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only. Intermediates
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

Acute toxicity - Oral, Category 3

Acute toxicity - Inhalation, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

H332 Harmful if inhaled

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/…

P321 Specific treatment (see ... on this label).

P330 Rinse mouth.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/…if you feel unwell.

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
1,4-Dicyanobutane 1,4-Dicyanobutane 111-69-3 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

Fresh air, rest. Artificial respiration may be needed. Refer for medical attention. See Notes.

In case of skin contact

Remove contaminated clothes. Rinse and then wash skin with water and soap. Refer for medical attention .

In case of eye contact

First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.

If swallowed

Rinse mouth. Induce vomiting (ONLY IN CONSCIOUS PERSONS!). Give one or two glasses of water to drink. Refer for medical attention . See Notes.

4.2 Most important symptoms/effects, acute and delayed

This material is toxic by ingestion and inhalation. It produces disturbances of the respiration and circulation, irritation of the stomach and intestine, and loss of weight. It is irritating to skin and eyes. (EPA, 1998)

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

A person who has inhaled the vapors should be moved to an uncontaminated environment, and cardiopulmonary resuscitation should be administered. If the victim breathes with difficulty, oxygen should be given. In case of eye contact, flush with copious water for at least 20 min and call a physician. In case of ingestion, induce vomiting and call a physician. For skin contact, wash with plenty of soap and water.

5.Fire-fighting measures

5.1 Extinguishing media

Suitable extinguishing media

USE WATER SPRAY, DRY CHEMICAL, FOAM OR CARBON DIOXIDE. USE WATER SPRAY TO KEEP FIRE-EXPOSED CONTAINERS COOL. APPROACH FIRE FROM UPWIND TO AVOID HAZARDOUS VAPORS AND TOXIC DECOMPOSITION PRODUCTS.

5.2 Specific hazards arising from the chemical

Combustion products may contain hydrogen cyanide (hydrocyanic acid, HCN). Vapor may explode if ignited in an enclosed area. When heated to decomposition, it emits highly toxic fumes. Avoid oxidizing material. Hazardous polymerization may not occur. (EPA, 1998)

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

Personal protection: complete protective clothing including self-contained breathing apparatus. Do NOT wash away into sewer. Collect leaking and spilled liquid in sealable containers as far as possible. Absorb remaining liquid in sand or inert absorbent. Then store and dispose of according to local regulations.

6.3 Methods and materials for containment and cleaning up

Stop or control the leak, if this can be done without undue risk. Use water spray to cool and disperse vapors, and protect personnel. Approach release from upwind. Absorb in noncombustible material for proper 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

Separated from strong oxidants, strong acids and food and feedstuffs. Ventilation along the floor.Separate from strong acids and oxidizing materials. Store in a cool, dry, well-ventilated location. Outside or detached storage is preferred.

8.Exposure controls/personal protection

8.1 Control parameters

Occupational Exposure limit values

Recommended Exposure Limit: 10 Hr Time-Weighted Avg: 4 ppm (18 mg/cu m).

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 clear colorless to slightly yellow liquid
Colour NEEDLES FROM ETHER
Odour Practically odorless.
Melting point/ freezing point -13°C(lit.)
Boiling point or initial boiling point and boiling range 52°C/18.8mmHg
Flammability Class IIIA Combustible Liquid: Fl.P. at or above 60°C and below 93.33°C.Combustible. Gives off irritating or toxic fumes (or gases) in a fire.
Lower and upper explosion limit / flammability limit LOWER 1.0% @ 200 DEG C
Flash point 93°C(lit.)
Auto-ignition temperature 550°C (USCG, 1999)
Decomposition temperature no data available
pH no data available
Kinematic viscosity 9.1 cP @ 20°C; 2.6 cP @ 70°C
Solubility In water:90 g/L (20 ºC)
Partition coefficient n-octanol/water (log value) log Kow= -0.32
Vapour pressure 0.01 mm Hg ( 40 °C)
Density and/or relative density 0.951
Relative vapour density 3.7 (vs air)
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

FLAMMABLE WHEN EXPOSED TO HEAT OR FLAME.ADIPONITRILE is incompatible with strong oxidizers. It is also incompatible with strong acids, strong bases and strong reducing agents. .

10.4 Conditions to avoid

no data available

10.5 Incompatible materials

Oxidizers (e,g., perchlorates, nitrates), strong acids (e.g., sulfuric acid) [Note: Decomposes above 194 degrees F, forming hydrogen cyanide].

10.6 Hazardous decomposition products

WHEN HEATED TO DECOMP RELEASES VAPORS CONTAINING HYDROCYANIC ACID.

11.Toxicological information

Acute toxicity

  • Oral: LD50 Rat oral 155 mg/kg
  • Inhalation: LC50 Rat inhalation 1.71 mg/l/4 hr
  • 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

CLASSIFICATION: D; not classifiable as to human carcinogenicity. BASIS FOR CLASSIFICATION: No human and no animal cancer data were available. Adiponitrile was negative for mutagenicity in Salmonella with and without activation. HUMAN CARCINOGENICITY DATA: None. ANIMAL CARCINOGENICITY DATA: None.

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: TLm Pimephales promelas (fathead minnow) 820 mg/l/96 hr (hard water) /Conditions of bioassay not specified
  • 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

AEROBIC: Adiponitrile had a 5-day theoretical BOD of 40% in a river die-away study using unacclimated Ohio River water, 0.5-10 mg/l substrate concn and sewage inocula(1); a 12-day theoretical BOD was >100%(1); negligible degradation was observed after 2 days(1). At a substrate concn of 40 mg/l and 20°C, adiponitrile had theoretical CO2 evolutions of 10 and 60% after 2 and 9 days, respectively, in river die-away studies using unacclimated Ohio River water and sewage inocula(1); at 5°C, theoretical CO2 evolution was 10 and 60% after 7.5 and 33 days, respectively(1). At 20°C, effects of acclimation were examined by redosing at an initial substrate concn of 40 mg/l; the ratio of time it took to achieve 60% oxidation on 1st and 2nd feeding was 2.1 to 1(1). Adiponitrile was found to be toxic to one activated sludge unit after 72 hrs with a metal substrate concn of 500 mg/l; the other two sludge units had 2.2-2.8% theoretical BOD(2). Using a bench scale activated sludge unit, 93-98% BOD removal of adiponitrile was achieved using an influent concn equivalent to 275-350 mg/l BOD and a mean aeration retention time of 7-13 hours(3). Adiponitrile, present at 30 mg/l, reached 85% of its theoretical BOD in 2 weeks using an activated sludge inoculum at 100 mg/l and the Japanese MITI test(4). Microorganisms (Aeromonas sp.) isolated from soil were able to use adiponitrile as their sole source of carbon(5).

12.3 Bioaccumulative potential

An estimated BCF of 3 was calculated for adiponitrile(SRC), using a log Kow of -0.32(1) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is low(SRC).

12.4 Mobility in soil

The Koc of adiponitrile is estimated as 16(SRC), using a measured log Kow of -0.32(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that adiponitrile is expected to have very high mobility in soil(SRC).

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: UN2205 IMDG: UN2205 IATA: UN2205

14.2 UN Proper Shipping Name

ADR/RID: ADIPONITRILE
IMDG: ADIPONITRILE
IATA: ADIPONITRILE

14.3 Transport hazard class(es)

ADR/RID: 6.1 IMDG: 6.1 IATA: 6.1

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
1,4-Dicyanobutane 1,4-Dicyanobutane 111-69-3 none
European Inventory of Existing Commercial Chemical Substances (EINECS) Listed.
EC Inventory Listed.
United States Toxic Substances Control Act (TSCA) Inventory Listed.
China Catalog of Hazardous chemicals 2015 Listed.
New Zealand Inventory of Chemicals (NZIoC) Listed.
Philippines Inventory of Chemicals and Chemical Substances (PICCS) Listed.
Vietnam National Chemical Inventory Not Listed.
Chinese Chemical Inventory of Existing Chemical Substances (China IECSC) Listed.

16.Other information

Information on revision

Creation Date Aug 10, 2017
Revision Date Aug 10, 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

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1H NMR : PredictExpand

NMR Spectrum 1H NMR : Predict

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111-69-3 NMR spectrum
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Exposure Route Type of Test Species Observed Dose/Duration Toxic Effects
Oral LD50 - Lethal dose, 50 percent kill Rodent - rat 155 mg/kg 1.Details of toxic effects not reported other than lethal dose value
Inhalation LC50 - Lethal concentration, 50 percent kill Rodent - rat 1710 mg/m3/4H 1.Sense Organs and Special Senses (Ear)-change in acuity
2.Lungs, Thorax, or Respiration-other changes
Oral LD50 - Lethal dose, 50 percent kill Rodent - mouse 172 mg/kg 1.Details of toxic effects not reported other than lethal dose value
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