2-Chlorotoluene

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Names

[ CAS No. ]:
95-49-8

[ Name ]:
2-Chlorotoluene

[Synonym ]:
O-Methyl-capsaicin
ortho-chlorotoluene
Benzene, 1-chloro-2-methyl-
Methylcapsaicin
markiertes Capsaicin
EINECS 202-424-3
o-Tolyl chloride
mono-chlorotoluene
2-Chlorotoluene
o-methylchlorobenzne
2-tolyl chloride
6-Nonenamide,N-((3,4-dimethoxyphenyl)methyl)-8-methyl-,(E)
1-Chloro-2-methylbenzene
o-chlorotoluene
MFCD00000562

Chemical & Physical Properties

[ Density]:
1.082

[ Boiling Point ]:
157-159 ºC

[ Melting Point ]:
-36 ºC

[ Molecular Formula ]:
C₇H₇Cl

[ Molecular Weight ]:
126.584

[ Flash Point ]:
47 ºC

[ Exact Mass ]:
126.023628

[ LogP ]:
3.27

[ Vapour density ]:
4.38 (vs air)

[ Vapour Pressure ]:
3.8±0.3 mmHg at 25°C

[ Index of Refraction ]:
1.524-1.526

[ Water Solubility ]:
slightly soluble

MSDS

Click to get detail MSDS

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :: XS9000000

CHEMICAL NAME :: Toluene, o-chloro-

CAS REGISTRY NUMBER :: 95-49-8

BEILSTEIN REFERENCE NO. :: 1904175

LAST UPDATED :: 199712

DATA ITEMS CITED :: 28

MOLECULAR FORMULA :: C7-H7-Cl

MOLECULAR WEIGHT :: 126.59

WISWESSER LINE NOTATION :: GR B1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 3900 mg/kg

TOXIC EFFECTS :: Sense Organs and Special Senses (Eye) - effect, not otherwise specified Behavioral - tremor Behavioral - excitement

REFERENCE :: GTPZAB Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1-36, 1957-1992. For publisher information, see MTPEEI Volume(issue)/page/year: 25(10),56,1981

TYPE OF TEST :: LCLo - Lowest published lethal concentration

ROUTE OF EXPOSURE :: Inhalation

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 4400 ppm

TOXIC EFFECTS :: Behavioral - convulsions or effect on seizure threshold Behavioral - ataxia Lungs, Thorax, or Respiration - respiratory stimulation

REFERENCE :: 85INA8 "Documentation of the Threshold Limit Values and Biological Exposure Indices," 5th ed., Cincinnati, OH, American Conference of Governmental Industrial Hygienists, Inc., 1986 Volume(issue)/page/year: 6,308,1991

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Unreported

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 5700 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: GISAAA Gigiena i Sanitariya. For English translation, see HYSAAV. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1- 1936- Volume(issue)/page/year: 45(12),64,1980

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 2500 mg/kg

TOXIC EFFECTS :: Sense Organs and Special Senses (Eye) - effect, not otherwise specified Behavioral - tremor Behavioral - excitement

REFERENCE :: GTPZAB Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1-36, 1957-1992. For publisher information, see MTPEEI Volume(issue)/page/year: 25(10),56,1981

TYPE OF TEST :: LCLo - Lowest published lethal concentration

ROUTE OF EXPOSURE :: Inhalation

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 4400 ppm

TOXIC EFFECTS :: Behavioral - convulsions or effect on seizure threshold Behavioral - ataxia Lungs, Thorax, or Respiration - respiratory stimulation

REFERENCE :: 85INA8 "Documentation of the Threshold Limit Values and Biological Exposure Indices," 5th ed., Cincinnati, OH, American Conference of Governmental Industrial Hygienists, Inc., 1986 Volume(issue)/page/year: 6,308,1991

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Unreported

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 4400 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: GISAAA Gigiena i Sanitariya. For English translation, see HYSAAV. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1- 1936- Volume(issue)/page/year: 45(12),64,1980

TYPE OF TEST :: LCLo - Lowest published lethal concentration

ROUTE OF EXPOSURE :: Inhalation

SPECIES OBSERVED :: Rodent - guinea pig

DOSE/DURATION :: 4400 ppm

TOXIC EFFECTS :: Behavioral - convulsions or effect on seizure threshold Behavioral - ataxia Lungs, Thorax, or Respiration - respiratory stimulation

REFERENCE :: 85INA8 "Documentation of the Threshold Limit Values and Biological Exposure Indices," 5th ed., Cincinnati, OH, American Conference of Governmental Industrial Hygienists, Inc., 1986 Volume(issue)/page/year: 6,308,1991

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Unreported

SPECIES OBSERVED :: Rodent - guinea pig

DOSE/DURATION :: 3 gm/kg

TOXIC EFFECTS :: Behavioral - somnolence (general depressed activity) Behavioral - excitement Lungs, Thorax, or Respiration - respiratory depression

REFERENCE :: GISAAA Gigiena i Sanitariya. For English translation, see HYSAAV. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1- 1936- Volume(issue)/page/year: 46(2),67,1981 ** OTHER MULTIPLE DOSE TOXICITY DATA **

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 35910 mg/kg/9W-I

REFERENCE :: GISAAA Gigiena i Sanitariya. For English translation, see HYSAAV. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1- 1936- Volume(issue)/page/year: 46(2),67,1981 *** REVIEWS *** ACGIH TLV-TWA 259 mg/m3 (50 ppm) DTLVS* The Threshold Limit Values (TLVs) and Biological Exposure Indices (BEIs) booklet issues by American Conference of Governmental Industrial Hygienists (ACGIH), Cincinnati, OH, 1996 Volume(issue)/page/year: TLV/BEI,1997 *** OCCUPATIONAL EXPOSURE LIMITS *** OEL-AUSTRALIA:TWA 50 ppm (250 mg/m3);STEL 75 ppm (375 mg/m3) JAN 1993 OEL-BELGIUM:TWA 50 ppm (259 mg/m3);STEL 75 ppm (388 mg/m3) JAN 1993 OEL-DENMARK:TWA 50 ppm (250 mg/m3);Skin JAN 1993 OEL-FINLAND:TWA 50 ppm (260 mg/m3);STEL 75 ppm (390 mg/m3);Skin JAN 1993 OEL-FRANCE:TWA 50 ppm (250 mg/m3) JAN 1993 OEL-THE NETHERLANDS:TWA 50 ppm (250 mg/m3);Skin JAN 1993 OEL-RUSSIA:STEL 10 mg/m3;Skin JAN 1993 OEL-SWITZERLAND:TWA 50 ppm (250 mg/m3);Skin JAN 1993 OEL-UNITED KINGDOM:TWA 50 ppm (250 mg/m3) JAN 1993 OEL IN BULGARIA, COLOMBIA, JORDAN, KOREA check ACGIH TLV OEL IN NEW ZEALAND, SINGAPORE, VIETNAM check ACGIH TLV *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH RECOMMENDED EXPOSURE LEVEL (REL) : NIOSH REL TO o-CHLOROTOLUENE-air:10H TWA 50 ppm;STEL 75 ppm REFERENCE : NIOSH* National Institute for Occupational Safety and Health, U.S. Dept. of Health, Education, and Welfare, Reports and Memoranda. Volume(issue)/page/year: DHHS #92-100,1992 NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X1254 No. of Facilities: 62 (estimated) No. of Industries: 2 No. of Occupations: 8 No. of Employees: 11617 (estimated) No. of Female Employees: 963 (estimated)

Safety Information

[ Symbol ]:

GHS02, GHS06, GHS08

[ Signal Word ]:
Danger

[ Hazard Statements ]:
H225-H301 + H311 + H331-H360-H370

[ Precautionary Statements ]:
P201-P210-P260-P280-P301 + P310 + P330-P308 + P311-P403 + P233

[ Personal Protective Equipment ]:
Eyeshields;Faceshields;full-face respirator (US);Gloves;multi-purpose combination respirator cartridge (US)

[ Hazard Codes ]:
Xn:Harmful

[ Risk Phrases ]:
R20;R51/53

[ Safety Phrases ]:
S24/25-S61-S45-S36/37-S16-S7

[ RIDADR ]:
UN 2238 3/PG 3

[ WGK Germany ]:
2

[ RTECS ]:
XS9000000

[ Packaging Group ]:
III

[ Hazard Class ]:
3

[ HS Code ]:
29036990

Synthetic Route

Click to get detail synthetic route

Precursor & DownStream

Precursor

Toluene
o-Toluidine
tolylboronic acid
2-chlorotoluene-4-sulphonic acid
carbon monoxide
o-Chlorobenzylchloride
2-(2-Chlorophenyl)ethanol
Itaconic acid
o-methylbenzenediazonium chloride
Tri-tert-butylphosphine

DownStream

3-Chloro-2-methyl-6-nitroaniline
2-Fluorotoluene
3-Fluorotoluene
4-Fluorotoluene
2-Chloro-6-nitrotoluene
CNT
2-Chloro-5-nitrotoluene
2-CHLORO-3-NITROTOLUENE
1-(4-Chloro-3-methylphenyl)ethanone
1-(2-Methylphenyl)piperazine

Customs

[ HS Code ]: 2903999090

[ Summary ]:
2903999090 halogenated derivatives of aromatic hydrocarbons VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:5.5% General tariff:30.0%

Articles

QSPR modeling of octanol/water partition coefficient for vitamins by optimal descriptors calculated with SMILES.

Eur. J. Med. Chem. 43 , 714-40, (2008)

Simplified molecular input line entry system (SMILES) has been utilized in constructing quantitative structure-property relationships (QSPR) for octanol/water partition coefficient of vitamins and org...

Vibrational spectroscopic analysis of 2-chlorotoluene and 2-bromotoluene: A combined experimental and theoretical study

Spectrochim. Acta. A. Mol. Biomol. Spectrosc. 77(5) , 1005-13, (2010)

In this work, the vibrational spectral analysis was carried out using Raman and infrared spectroscopy in the range 100–4000 cm −1 and 50–4000 cm −1, respectively, for the title molecules. The molecula...

Molecular structure and vibrational spectra of o-chlorotoluene, m-chlorotoluene, and p-chlorotoluene by ab initio HF and DFT calculations.

Spectrochim. Acta. A. Mol. Biomol. Spectrosc. 78(3) , 1126-32, (2011)

In this work, experimental and theoretical study on the molecular structure and the vibrational spectra of o-chlorotoluene (OCT), m-chlorotoluene (MCT) and p-chlorotoluene (PCT) are presented. The vib...