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98-87-3

Basic Information
CAS No.: 98-87-3
Name: alpha,alpha-Dichlorotoluene
Article Data: 135
Molecular Structure:
Molecular Structure of 98-87-3 (alpha,alpha-Dichlorotoluene)
Formula: C7H6 Cl2
Molecular Weight: 161.031
Synonyms: Toluene, a,a-dichloro- (8CI); (Dichloromethyl)benzene; Benzalchloride; Benzyl dichloride; Benzylene chloride; Benzylidene chloride; Dichlorophenylmethane;NSC 7915; a,a-Dichlorotoluene
EINECS: 202-709-2
Density: 1.254
Melting Point: -16 C
Boiling Point: 205 - 207 C
Flash Point: 88 C
Solubility: Insouble SOLVENT
Appearance: clear oily liquid
Hazard Symbols: 6.1 (Packing Group: II) UN NO.
Risk Codes: 22-23-37/38-40-41
Safety: Confirmed carcinogen with experimental carcinogenic and neoplastigenic data. Poison by inhalation. Moderately toxic by ingestion. A strong irritant and lachrymator. Causes central nervous system depression. Mutation data reported. When heated to decomposition it emits toxic fumes of Cl. See also CHLORINATED HYDROCARBONS, AROMATIC.
Transport Information: 250ks
PSA: 0.00000
LogP: 3.16280
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  • Benzal chloride 98-87-3

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    98-87-3

    Benzal chloride 98-87-3

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  • Benzal chloride

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    98-87-3

    Benzal chloride

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    98-87-3 Application:Benzal chloride

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Chemistry

Molecular Structure of BENZAL CHLORIDE (98-87-3):

EINECS: 202-709-2
IUPAC Name: dichloromethylbenzene
Molecular Formula: C7H6Cl2
Molecular Weight: 161.028540 g/mol
XLogP3: 3
H-Bond Donor: 0
H-Bond Acceptor: 0
SMILES: C1=CC=C(C=C1)C(Cl)Cl
InChI: InChI=1S/C7H6Cl2/c8-7(9)6-4-2-1-3-5-6/h1-5,7H
InChIKey: CAHQGWAXKLQREW-UHFFFAOYSA-N
Freely Rotating Bonds: 1
Index of Refraction: 1.545
Molar Refractivity: 40.87 cm3
Molar Volume: 129.2 cm3
Surface Tension: 37.3 dyne/cm
Density: 1.245 g/cm3
Flash Point: 92.2 °C
Boiling Point: 214 °C at 760 mmHg
Melting Point: -16 °C
Enthalpy of Vaporization: 43.2 kJ/mol
Vapour Pressure: 0.233 mmHg at 25 °C
Water Solubility: 195 mg/L at 25 °C
Refractive Index: 1.5500
BRN: 1099407

Toxicity Data With Reference

1.    

mma-sat 600 nmol/plate/20M

    MUREAV    Mutation Research, 54 (1978),143.
2.    

mma-esc 600 nmol/plate/20M

    MUREAV    Mutation Research, 54 (1978),143.
3.    

mrc-bcs 31 µmol/disc

    MUREAV    Mutation Research, 54 (1978),143.
4.    

orl-rat LD50:3249 mg/kg

    NTIS**    National Technical Information Service. (Springfield, VA 22161) (Formerly U.S. Clearinghouse for Scientific and Technical Information) PB214-270 .
5.    

ihl-rat LD50:61 ppm/2H

    IARC**    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man. 29 (1982),65.
6.    

orl-mus LD50:2462 mg/kg

    AMRL**    Aerospace Medical Research Laboratory Report. (Aerospace Technical Div., Air Force Systems Command, Wright-Patterson Air Force Base, OH 45433) TR-72-62 (1972).
7.    

ihl-mus LD50:32 ppm/2H

    IARC**    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man. 29 (1982),65.

Consensus Reports

IARC Cancer Review: Human Inadequate Evidence IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man , 29 (1982),p. 65.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Animal Limited Evidence IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man , 29 (1982),p. 65.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) . Reported in EPA TSCA Inventory. EPA Genetic Toxicology Program. EPA Extremely Hazardous Substances List. Community Right-To-Know List.

Safety Profile

The safety information of BENZAL CHLORIDE (98-87-3):
Hazard Codes: T
Risk Statements: 22-23-37/38-40-41
22: Harmful if swallowed
23: Toxic by inhalation
37/38: Irritating to respiratory system and skin
40: Limited evidence of a carcinogenic effect
41: Risk of serious damage to eyes
Safety Statements: 23-26-36/37/39-45-38-36/37
23: Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer)
26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36/37/39: Wear suitable protective clothing, gloves and eye/face protection
45: In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
38: In case of insufficient ventilation, wear suitable respiratory equipment
36/37: Wear suitable protective clothing and gloves
RIDADR: 1886
RTECS: CZ5075000
HazardClass: 6.1
PackingGroup: II
Confirmed carcinogen with experimental carcinogenic and neoplastigenic data. Poison by inhalation. Moderately toxic by ingestion. A strong irritant and lachrymator. Causes central nervous system depression. Mutation data reported. When heated to decomposition it emits toxic fumes of Cl. See also CHLORINATED HYDROCARBONS, AROMATIC.

Standards and Recommendations

DFG MAK: Confirmed Human Carcinogen
DOT Classification:  6.1; Label: Poison

Specification

 BENZAL CHLORIDE (98-87-3) is a colourless oily liquid lachrymator. It has many synonyms such as Benzyl dichloride ; BENZYLIDENE CHLORIDE ; BENZYLIDENE DICHLORIDE ; BENZAL CHLORIDE ; (DICHLOROMETHYL)BENZENE ; ALPHA,ALPHA'-DICHLOROTOLUENE ; ALPHA,ALPHA-DICHLOROTOLUENE ; A,A-DICHLOROTOLUENE, etc. It can be used as a building block in organic synthesis. BENZAL CHLORIDE (98-87-3) is produced by the free radical chlorination of toluene , being preceded in the process by benzyl chloride and followed by benzotrichloride :
C6H5CH3 + Cl2 → C6H5CH2Cl + HCl
C6H5CH2Cl + Cl2 → C6H5CHCl2 + HCl
C6H5CHCl2 + Cl2 → C6H5CCl3 + HCl
Howere, most benzal chloride is hydrolysed to benzaldehyde :
C6H5CHCl2 + H2O → C6H5CHO + 2 HCl