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Substance Name: Phenyl isothiocyanate
RN: 103-72-0
UNII: 0D58F84LSU
InChIKey: QKFJKGMPGYROCL-UHFFFAOYSA-N

Classification Codes

  • Drug / Therapeutic Agent
  • Mutation Data
  • Reproductive Effect

Molecular Formula

  • C7-H5-N-S

Molecular Weight

  • 135.189
 
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Names and Synonyms

Name of Substance

  • Phenyl isothiocyanate
  • Phenylisothiocyanate

Synonyms

  • 4-12-00-00867 (Beilstein Handbook Reference)
  • AI3-09310
  • Benzene, isothiocyanato-
  • Benzene-1-isothiocyanate
  • BRN 0471392
  • CCRIS 3144
  • EINECS 203-138-1
  • Fenylisothiokyanat
  • Fenylisothiokyanat [Czech]
  • Isothiocyanatobenzene
  • Isothiocyanic acid phenyl ester
  • NSC 5583
  • Phenyl isothiocyanate
  • Phenyl mustard oil
  • Phenyl thioisocyanate
  • Phenylsenfoel
  • Phenylsenfoel [German]
  • PITC
  • RTECS OF9940000
  • Thiocarbanil
  • UNII-0D58F84LSU
  • USAF M-4

Systematic Names

  • Benzene, isothiocyanato-
  • Isothiocyanic acid, phenyl ester
  • Phenyl isothiocyanate

Registry Numbers

CAS Registry Number

  • 103-72-0

FDA UNII

  • 0D58F84LSU

System Generated Number

  • 0000103720

Structure Descriptors

InChI

1S/C7H5NS/c9-6-8-7-4-2-1-3-5-7/h1-5H

InChIKey

QKFJKGMPGYROCL-UHFFFAOYSA-N

Smiles

c1(ccccc1)N=C=S

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 100mg/kg (100mg/kg)   National Technical Information Service. Vol. AD277-689,
mouse LD50 oral 87mg/kg (87mg/kg) KIDNEY, URETER, AND BLADDER: URINE VOLUME INCREASED Agents and Actions, A Swiss Journal of Pharmacology. Vol. 8, Pg. 610, 1978.
mouse LD50 subcutaneous 250mg/kg (250mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD Arzneimittel-Forschung. Drug Research. Vol. 5, Pg. 505, 1955.
rat LDLo intraperitoneal 150mg/kg (150mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 16, Pg. 870, 1966.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -2.10E+01 deg C   EXP
Boiling Point 221 deg C   EXP
log P (octanol-water) 3.28 (none)   EXP
Water Solubility 89.9 mg/L 25 EXP
Vapor Pressure 1.5 mm Hg 25 EXP
Henry's Law Constant 2.97E-03 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 2.14E-12 cm3/molecule-sec 25 EST

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