108-42-9 structure, C6H6ClN
3-Chloroaniline
CAS No.: 108-42-9 Formula: C6H6ClN Molecular Weight: 127.57200
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3-Chloroaniline

CAS No.:

108-42-9

Formula:

C6H6ClN

Molecular Weight: 127.57200
Suppliers: All (74) China Suppliers (74) Price Available (14) Contractor (8)

Description

3-Chlorobenzenamine is used in the synthesis of pyrimidoazepine analogs as serotonin 5-HT2A and 5-HT2C receptor ligands for the treatment of obesity. Also used in the synthesis of novel COX-2 inhibitors.

Numbering system

PubChem number 24861962
MDL number MFCD00007765
BRN number 605969
EINECS number 203-581-0
RTECS number BX0350000

Properties

Appearance & Physical State

clear pale yellow to brown liquid

Density

1.216

Boiling Point

230ºC

Melting Point

-11ºC

Flash Point

118ºC

Refractive Index

1.5927-1.5947

Water Solubility

6.8 g/L (20 ºC)

Stability

Stable under normal temperatures and pressures. Substance may undergo color change upon exposure to light and air.

Storage Condition

Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

Vapor Pressure

1 mm Hg ( 63.5 °C)

Safety Info

RTECS

BX0350000

Hazard Class

6.1

Safety Statements

S28-S36/37-S45-S60-S61

HS Code

2902909090

Packing Group

II

WGK Germany

2

RIDADR

UN 2019

Risk Statements

R23/24/25; R33; R50/53

Hazard Codes

T

SDS 1.0

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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 3-Chloroaniline

1.2 Other means of identification

Product number -
Other names Orange GC Base

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

Acute toxicity - Oral, Category 3

Acute toxicity - Dermal, Category 3

Skin irritation, Category 2

Eye irritation, Category 2

Acute toxicity - Inhalation, Category 3

Specific target organ toxicity – repeated exposure, Category 2

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

H311 Toxic in contact with skin

H315 Causes skin irritation

H319 Causes serious eye irritation

H331 Toxic if inhaled

H373 May cause damage to organs through prolonged or repeated exposure

H400 Very toxic to aquatic life

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

P280 Wear protective gloves/protective clothing/eye protection/face protection.

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

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

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P273 Avoid release to the environment.

Response

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

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

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

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

P361+P364 Take off immediately all contaminated clothing and wash it before reuse.

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

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

P311 Call a POISON CENTER/doctor/…

P314 Get medical advice/attention if you feel unwell.

P391 Collect spillage.

Storage

P405 Store locked up.

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

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
3-Chloroaniline 3-Chloroaniline 108-42-9 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.

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. Give one or two glasses of water to drink. Refer for medical attention .

4.2 Most important symptoms/effects, acute and delayed

SYMPTOMS: Symptoms of exposure to this chemical may include methemoglobinemia and, in large concentrations cyanosis; dermatitis, liver and kidney damage, and death. ACUTE/CHRONIC HAZARDS: This compound can cause allergic reactions. It is readily absorbed through the skin. When heated to decomposition it emits toxic fumes.

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

Methylene blue, alone or in combination with oxygen, is indicated as treatment in nitrite-induced methemoglobinemia.

5.Fire-fighting measures

5.1 Extinguishing media

Suitable extinguishing media

Water, dry chemical, foam or carbon dioxide. /4-Chloroaniline/

5.2 Specific hazards arising from the chemical

This chemical is combustible.

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: chemical protection suit including self-contained breathing apparatus. Do NOT let this chemical enter the environment. 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

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

Separated from food and feedstuffs. Keep in the dark. Well closed.

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 clear pale yellow to brown liquid
Colour Colorless to light amber, tends to darken during storage
Odour Characteristic sweet odor
Melting point/ freezing point -10°C(lit.)
Boiling point or initial boiling point and boiling range 230°C(lit.)
Flammability Combustible. Gives off irritating or toxic fumes (or gases) in a fire.
Lower and upper explosion limit / flammability limit no data available
Flash point 118°C(lit.)
Auto-ignition temperature >540°C
Decomposition temperature 230°C
pH no data available
Kinematic viscosity no data available
Solubility In water:6.8 g/L (20 ºC)
Partition coefficient n-octanol/water (log value) log Kow = 1.88
Vapour pressure 1 mm Hg ( 63.5 °C)
Density and/or relative density 1.216
Relative vapour density 4.41 (Relative to Air)
Particle characteristics no data available

10.Stability and reactivity

10.1 Reactivity

no data available

10.2 Chemical stability

Tends to darken during storage.

10.3 Possibility of hazardous reactions

M-CHLOROANILINE is incompatible with acids, acid chlorides, acid anhydrides, chloroformates and strong oxidizing agents.

10.4 Conditions to avoid

no data available

10.5 Incompatible materials

no data available

10.6 Hazardous decomposition products

When heated to decomposition, it emits toxic fumes of /hydrogen chloride and nitrogen oxides/.

11.Toxicological information

Acute toxicity

  • Oral: LD50 Guinea pig oral 250 mg/kg
  • Inhalation: LC50 Mouse inhalation 550 mg/cu m/ 4hr
  • 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: LC50 Brachydanio rerio (Zebrafish, early life stage) 6.8 mg/L/28 days; renewal /formulated product
  • Toxicity to daphnia and other aquatic invertebrates: EC50 Daphnia magna (Water flea; intoxication, immobilization) 1.8 mg/L/24 hr (95% confidence interval: 1.1-3.1 mg/L); 0.35 mg/L/48 hr (95% confidence interval: 0.27-0.46 mg/L); static /formulated product
  • Toxicity to algae: EC50 Scenedesmus subspicatus (Green algae; cell multiplication inhibition) 26 mg/L/48 hr; static /formulated product
  • Toxicity to microorganisms: no data available

12.2 Persistence and degradability

AEROBIC: In a test using a Warburg respirometer, 50% of the theoretical BOD was measured for 3-chloroaniline over a 190 hr incubation period(1). A 100% loss of UV absorbance of 3-chloroaniline in a mineral salts solution, with a soil inoculum, required an excess of 64 days(2). Using an acclimated activated sludge inoculum, 97.2% of initial 3-chloroaniline was degraded under the test conditions(3). Biological transformation (20% degradation in 6 hr) was observed in an aqueous test system receiving activated sludge from two treatment plants(4). In the Zahn-Wellens test, 100% DOC removal was obtained in 17 days(7). Incubation of 3-chloroaniline (50 mg/50 g soil) in soil for 14 days resulted in formation of 3,3'-dichloroazobenzene(5). No dichloroazobenzene was formed using sterilized soil(5). 3-Chloroaniline was degraded (85-90%) with no lag period by a mixed culture of containing Pseudomonas (12 species) and Bacillus (15 species), which was isolated from sludge that was acclimated to nitroaniline(6). 3-Chloroaniline may degrade in soil by chemical and microbial processes(8). When 3-chloroaniline (30 ppm) was incubated in Guelph loam with water added to 60% water-holding capacity, levels declined rapidly for 2 weeks after which time the rate of loss decreased(8). The percent of 3-chlororaniline remaining in soil after 2 and 8 weeks were 38% and 18%, respectively(8).

12.3 Bioaccumulative potential

The average BCFs in the whole body of carp exposed to 3-chloroaniline in flow-through experiments (25°C, 12 L/hr) for 24 to 336 hr at high (14.7 ug/L) and low (0.67 ug/L) exposure levels were 0.8 and 2.2, respectively(1). Excretion was rapid with depuration rates and half-lives of 0.21/hr and 3.3 hr, respectively(1). This conclusion is supported by field data in which the concentration of 3-chloroaniline in water and fish were <0.02 - 0.02 ug/L and <2.0 ng/g(1). Uptake was rapid in static tests (0.17 umol/L, 26°C) on zebrafish and a BCF of 11.5 was obtained for 100 hr exposure (2). Elimination was best described by a two compartment first order model(2). After 52 hr of depuration, the concn of 3-chloroaniline in the zebrafish declined to 10.3% of the steady state value. According to a classification scheme(3), these BCF values suggest the potential for bioconcentration in aquatic organisms is low(SRC).

12.4 Mobility in soil

The Koc of 3-chloroaniline is estimated as 250(SRC), using a log Kow of 1.88(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that 3-chloroaniline is expected to have moderate mobility in soil. However, aromatic amines are expected to bind strongly to humus or organic matter in soils due to the high reactivity of the aromatic amino group(4,5), suggesting that mobility may be much lower in some soils(SRC). In laboratory persistence studies using non-sterilized Hagerstown silty clay loam soil, 73% of applied 3-chloroaniline remained chemically bound to soil particles after 64 days of incubation(6). A related chemical, 2-chloroaniline, has been observed to undergo rapid and reversible covalent bonding with humic materials in aqueous solution; the initial bonding reaction is followed by a slower and much less reversible reaction believed to represent the addition of the amine to quinoidal structures followed by oxidation of the product to give an amino-substituted quinone(7).

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: UN2019 IMDG: UN2019 IATA: UN2019

14.2 UN Proper Shipping Name

ADR/RID: CHLOROANILINES, LIQUID
IMDG: CHLOROANILINES, LIQUID
IATA: CHLOROANILINES, LIQUID

14.3 Transport hazard class(es)

ADR/RID: 6.1 IMDG: 6.1 IATA: 6.1

14.4 Packing group, if applicable

ADR/RID: II IMDG: II IATA: II

14.5 Environmental hazards

ADR/RID: yes IMDG: yes IATA: yes

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
3-Chloroaniline 3-Chloroaniline 108-42-9 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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NMR Spectrum 1H NMR : Predict

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108-42-9 NMR spectrum
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