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Substance Name: Benzyl mercaptan
RN: 100-53-8
UNII: OS34A21OBZ
InChIKey: UENWRTRMUIOCKN-UHFFFAOYSA-N

Classification Codes

  • Skin / Eye Irritant
  • TSCA Flag SP (Substance is Identified in a Proposed Significant New Use Rule)
  • Tumor Data

Molecular Formula

  • C7-H8-S

Molecular Weight

  • 124.206
 
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Names and Synonyms

Name of Substance

  • Benzyl mercaptan
  • Thiobenzyl alcohol

Synonyms

  • (Mercaptomethyl)benzene
  • 4-06-00-02632 (Beilstein Handbook Reference)
  • AI3-22955
  • alpha-Mercaptotoluene
  • alpha-Toluenethiol
  • alpha-Toluolthiol
  • alpha-Tolyl mercaptan
  • Benzenemethanethiol
  • Benzyl hydrosulfide
  • Benzyl mercaptan
  • Benzylhydrosulfide
  • Benzylthiol
  • BRN 0605864
  • CCRIS 9101
  • EINECS 202-862-5
  • FEMA No. 2147
  • HSDB 2105
  • Methanethiol, phenyl-
  • NSC 41897
  • Phenylmethanethiol
  • Phenylmethyl mercaptan
  • Thiobenzyl alcohol
  • Toluene, alpha-mercapto-
  • UNII-OS34A21OBZ
  • USAF ex-1509

Systematic Names

  • Benzenemethanethiol
  • Toluene-alpha-thiol

Superlist Names

  • alpha-Toluenethiol
  • Benzenemethanethiol
  • Benzyl mercaptan

Registry Numbers

CAS Registry Number

  • 100-53-8

FDA UNII

  • OS34A21OBZ

Other Registry Number

  • 1429189-88-7

System Generated Number

  • 0000100538

Structure Descriptors

InChI

1S/C7H8S/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2

InChIKey

UENWRTRMUIOCKN-UHFFFAOYSA-N

Smiles

c1(ccccc1)CS

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LC50 inhalation 178ppm/4H (178ppm) BEHAVIORAL: ATAXIA

BEHAVIORAL: MUSCLE WEAKNESS

LUNGS, THORAX, OR RESPIRATION: CYANOSIS
American Industrial Hygiene Association Journal. Vol. 19, Pg. 171, 1958.
mouse LD50 intraperitoneal 100mg/kg (100mg/kg)   National Technical Information Service. Vol. AD277-689,
rat LD50 intraperitoneal 373mg/kg (373mg/kg) BEHAVIORAL: COMA

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION
American Industrial Hygiene Association Journal. Vol. 19, Pg. 171, 1958.
rat LD50 oral 493mg/kg (493mg/kg) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: COMA
American Industrial Hygiene Association Journal. Vol. 19, Pg. 171, 1958.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -3.00E+01 deg C   EXP
Boiling Point 194.5 deg C   EXP
log P (octanol-water) 2.480 (none)   EST
Atmospheric OH Rate Constant 4.46E-11 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.