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Substance Name: Benzyl isothiocyanate
RN: 622-78-6
UNII: 871J6YOR8Q
InChIKey: MDKCFLQDBWCQCV-UHFFFAOYSA-N

Note

  • Inhibits carcinogen-induced neoplasia; also promotes urinary bladder carcinoma.

Classification Codes

  • Drug / Therapeutic Agent
  • Mutation Data

Molecular Formula

  • C8-H7-N-S

Molecular Weight

  • 149.2163
 
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Names and Synonyms

Name of Substance

  • Benzyl isothiocyanate

Synonyms

  • 4-12-00-02276 (Beilstein Handbook Reference)
  • AB 2 (VAN)
  • AI3-02736
  • Benzyl isothiocyanate
  • Benzyl mustard oil
  • Benzyl-isothiocyanate
  • Benzylsenfoel
  • Benzylsenfoel [German]
  • BRN 0386135
  • CCRIS 3145
  • EINECS 210-753-9
  • NSC 118976
  • Toluene, alpha-isothiocyanato-
  • Tromacaps
  • Tromalyt
  • UNII-871J6YOR8Q
  • Urogran

Systematic Names

  • Benzene, (isothiocyanatomethyl)-
  • Benzyl isothiocyanate
  • Isothiocyanic acid, benzyl ester

Registry Numbers

CAS Registry Number

  • 622-78-6

FDA UNII

  • 871J6YOR8Q

System Generated Number

  • 0000622786

Structure Descriptors

InChI

1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2

InChIKey

MDKCFLQDBWCQCV-UHFFFAOYSA-N

Smiles

S=C=NCc1ccccc1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 subcutaneous 150mg/kg (150mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD Arzneimittel-Forschung. Drug Research. Vol. 5, Pg. 505, 1955.
mouse LDLo intraperitoneal 100mg/kg (100mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 21, Pg. 121, 1971.
rat LDLo intraperitoneal 100mg/kg (100mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 16, Pg. 870, 1966.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Boiling Point 243 deg C   EXP
log P (octanol-water) 3.16 (none)   EXP
Water Solubility 109 mg/L 25 EXP
Henry's Law Constant 2.51E-04 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 5.78E-12 cm3/molecule-sec 25 EST

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