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Substance Name: 3-Thiocresol
RN: 108-40-7
UNII: 0TK859NX9S
InChIKey: WRXOZRLZDJAYDR-UHFFFAOYSA-N

Molecular Formula

  • C7-H8-S

Molecular Weight

  • 124.2062
 
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Names and Synonyms

Name of Substance

  • 3-Thiocresol

Synonyms

  • 3-Methylbenzenethiol
  • 3-Methylthiophenol
  • 3-Thiocresol
  • 4-06-00-02079 (Beilstein Handbook Reference)
  • Benzenethiol, 3-methyl-
  • BRN 1851959
  • EINECS 203-578-4
  • HSDB 2023
  • m-Mercaptotoluene
  • m-Methylbenzenethiol
  • m-Methylthiophenol
  • m-Thiocresol
  • m-Toluenethiol
  • m-Tolylmercaptan
  • NSC 81219
  • Toluene, 3-mercapto-
  • UNII-0TK859NX9S
  • USAF EK-2680

Systematic Names

  • Benzenethiol, 3-methyl-
  • m-Toluenethiol
  • Toluene-3-thiol

Registry Numbers

CAS Registry Number

  • 108-40-7

FDA UNII

  • 0TK859NX9S

System Generated Number

  • 0000108407

Structure Descriptors

InChI

1S/C7H8S/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3

InChIKey

WRXOZRLZDJAYDR-UHFFFAOYSA-N

Smiles

c1c(cccc1S)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 50mg/kg (50mg/kg)   National Technical Information Service. Vol. AD277-689,

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -2.00E+01 deg C   EXP
Boiling Point 195 deg C   EXP
pKa Dissociation Constant 6.66 (none) 25 EXP
log P (octanol-water) 3.230 (none)   EST
Water Solubility 168 mg/L 25 EST
Henry's Law Constant 5.76E-04 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 2.97E-11 cm3/molecule-sec 25 EST

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