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Substance Name: Methylphenylsulfide
RN: 100-68-5
UNII: BB4K737YF4
InChIKey: HNKJADCVZUBCPG-UHFFFAOYSA-N

Molecular Formula

  • C7-H8-S

Molecular Weight

  • 124.206
 
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Names and Synonyms

Name of Substance

  • Methylphenylsulfide

Synonyms

  • (1-Thiaethyl)benzene
  • (Methylthio)benzene
  • 1-Phenyl-1-thiaethane
  • AI3-26832
  • Anisole, thio-
  • EC 202-878-2
  • EINECS 202-878-2
  • Methyl phenyl sulphide
  • Methyl phenyl thioether
  • Methyl phenylsulfide
  • Methylphenylsulfide
  • NSC 57916
  • Phenyl methyl sulfide
  • Phenylthiomethane
  • Thioanisol
  • Thioanisole
  • UNII-BB4K737YF4

Systematic Names

  • Benzene, (methylthio)-
  • Methyl phenyl sulphide
  • Sulfide, methyl phenyl (6CI,8CI)

Superlist Name

  • Methyl phenyl sulfide

Registry Numbers

CAS Registry Number

  • 100-68-5

FDA UNII

  • BB4K737YF4

System Generated Number

  • 0000100685

Structure Descriptors

InChI

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

InChIKey

HNKJADCVZUBCPG-UHFFFAOYSA-N

Smiles

c1(ccccc1)SC

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 56mg/kg (56mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#00184,
rat LD50 oral 891mg/kg (891mg/kg)   Pesticide Biochemistry and Physiology. Vol. 1, Pg. 356, 1971.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Boiling Point 193 deg C   EXP
log P (octanol-water) 2.74 (none)   EXP
Water Solubility 506 mg/L 25 EXP
Henry's Law Constant 1.57E-04 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.36E-11 cm3/molecule-sec 25 EST

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