benzylthiol

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Names

[ CAS No. ]:
100-53-8

[ Name ]:
benzylthiol

[Synonym ]:
TOLUENETHIOL
mercaptomethylbenzene
benzylmercaptan
FEMA 2147
Alpha-Toluenethiol
phenylmethylthiol
Benzyl mercaptan
Thiobenzyl Alcohol
α-toluenethiol
EINECS 202-862-5
benzyl thiol
usafex-1509
toluene-a-thiol
phenyl methanethiol
A-TOLUENETHIOL
usafek-1509
Benzenemethanethiol
benzenemethane-thiol
MFCD00004867
phenylmethylmercaptan
Phenylmethanethiol
benzylthiol

Chemical & Physical Properties

[ Density]:
1.0±0.1 g/cm3

[ Boiling Point ]:
195.3±9.0 °C at 760 mmHg

[ Melting Point ]:
-29 °C

[ Molecular Formula ]:
C₇H₈S

[ Molecular Weight ]:
124.203

[ Flash Point ]:
70.0±0.0 °C

[ Exact Mass ]:
124.034668

[ PSA ]:
38.80000

[ LogP ]:
2.74

[ Vapour density ]:
>4 (vs air)

[ Vapour Pressure ]:
0.6±0.4 mmHg at 25°C

[ Index of Refraction ]:
1.566

[ Stability ]:
Stable. Combustible.

MSDS

Click to get detail MSDS

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :: XT8650000

CHEMICAL NAME :: alpha-Toluenethiol

CAS REGISTRY NUMBER :: 100-53-8

BEILSTEIN REFERENCE NO. :: 0605864

LAST UPDATED :: 199701

DATA ITEMS CITED :: 8

MOLECULAR FORMULA :: C7-H8-S

MOLECULAR WEIGHT :: 124.21

WISWESSER LINE NOTATION :: SH1R

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :: Standard Draize test

ROUTE OF EXPOSURE :: Administration into the eye

SPECIES OBSERVED :: Rodent - rabbit

REFERENCE :: AIHAAP American Industrial Hygiene Association Journal. (AIHA, 475 Wolf Ledges Pkwy., Akron, OH 44311) V.19- 1958- Volume(issue)/page/year: 19,171,1958 ** ACUTE TOXICITY DATA **

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

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 493 mg/kg

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

REFERENCE :: AIHAAP American Industrial Hygiene Association Journal. (AIHA, 475 Wolf Ledges Pkwy., Akron, OH 44311) V.19- 1958- Volume(issue)/page/year: 19,171,1958

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

ROUTE OF EXPOSURE :: Intraperitoneal

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 373 mg/kg

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

REFERENCE :: AIHAAP American Industrial Hygiene Association Journal. (AIHA, 475 Wolf Ledges Pkwy., Akron, OH 44311) V.19- 1958- Volume(issue)/page/year: 19,171,1958

TYPE OF TEST :: LC50 - Lethal concentration, 50 percent kill

ROUTE OF EXPOSURE :: Inhalation

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 178 ppm/4H

TOXIC EFFECTS :: Behavioral - muscle weakness Behavioral - ataxia Lungs, Thorax, or Respiration - cyanosis

REFERENCE :: AIHAAP American Industrial Hygiene Association Journal. (AIHA, 475 Wolf Ledges Pkwy., Akron, OH 44311) V.19- 1958- Volume(issue)/page/year: 19,171,1958

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

ROUTE OF EXPOSURE :: Intraperitoneal

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 100 mg/kg

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

REFERENCE :: NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: AD277-689 ** TUMORIGENIC DATA **

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Administration onto the skin

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 16 gm/kg/26W-I

TOXIC EFFECTS :: Tumorigenic - equivocal tumorigenic agent by RTECS criteria Skin and Appendages - tumors Tumorigenic - tumors at site of application

REFERENCE :: AJCAA7 American Journal of Cancer. (New York, NY) V.15-40, 1931-40. For publisher information, see CNREA8. Volume(issue)/page/year: 15,2149,1931 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - T0905 No. of Facilities: 7 (estimated) No. of Industries: 1 No. of Occupations: 1 No. of Employees: 28 (estimated)

Safety Information

[ Symbol ]:

GHS06

[ Signal Word ]:
Danger

[ Hazard Statements ]:
H302-H330

[ Precautionary Statements ]:
P260-P301 + P312 + P330-P304 + P340 + P310-P403 + P233

[ Personal Protective Equipment ]:
Eyeshields;Faceshields;full-face respirator (US);Gloves;multi-purpose combination respirator cartridge (US);type ABEK (EN14387) respirator filter

[ Hazard Codes ]:
T:Toxic

[ Risk Phrases ]:
R22;R23;R50/53

[ Safety Phrases ]:
S23-S26-S36/37/39-S45-S61-S60

[ RIDADR ]:
2810

[ WGK Germany ]:
3

[ RTECS ]:
XT8650000

[ Packaging Group ]:
III

[ Hazard Class ]:
6.1

[ HS Code ]:
2930909090

Synthetic Route

Click to get detail synthetic route

Precursor & DownStream

Precursor

Benzyl bromide
Benzylthioacetate
Benzyl alcohol
Benzyl chloride
Dibenzyl disulfide
S-Phenyl ethanethioate
1-[[(Z)-2-(benzylsulfanyl)vinyl]sulfonyl]-4-methylbenzene
Ethanone,1-phenyl-2-[(phenylmethyl)thio]-
Benzyl(phenyl)sulfane
prop-2-enylsulfanylmethylbenzene

DownStream

6,8-bis(benzyldisulfanyl)octanoic acid
(2-methyl-1-nitropropan-2-yl)sulfanylmethylbenzene
1-benzylsulfanyl-4-(trifluoromethyl)benzene
s-benzyl-dl-homocysteine
3-benzylsulfanyl-2-methylpropanoic acid
1-Phenylmethanesulfonamide
2-(Benzylthio) ethanol
Benzene,[[(chloromethyl)thio]methyl]-
Isocyanatomethylbenzene
benzyl methyl sulfone

Customs

[ HS Code ]: 2930909090

[ Summary ]:
2930909090. other organo-sulphur compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%

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