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Substance Name: Cyclohexylisocyanate
RN: 3173-53-3
UNII: T699595BLW
InChIKey: KQWGXHWJMSMDJJ-UHFFFAOYSA-N

Note

  • Degradation product of 1-(2-chloroethyl)-3-cyclohexyl- 1-nitrosourea.

Classification Code

  • Mutation Data

Molecular Formula

  • C7-H11-N-O

Molecular Weight

  • 125.17
 
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Names and Synonyms

Name of Substance

  • Cyclohexylisocyanate

Synonyms

  • AI3-28283
  • Cyclohexyl isocyanate
  • Cyclohexylisocyanate
  • EC 221-639-3
  • EINECS 221-639-3
  • HSDB 8037
  • Isocyanatocyclohexane
  • NSC 87419
  • UNII-T699595BLW

Systematic Names

  • Cyclohexane, isocyanato-
  • Cyclohexyl isocyanate
  • Isocyanic acid, cyclohexyl ester

Superlist Names

  • Cyclohexyl isocyanate
  • Cyclohexyl isocyanate [UN2488] [Poison]
  • Isocyanic acid, cyclohexyl ester
  • UN2488

Registry Numbers

CAS Registry Number

  • 3173-53-3

FDA UNII

  • T699595BLW

System Generated Number

  • 0003173533

Structure Descriptors

InChI

1S/C7H11NO/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2

InChIKey

KQWGXHWJMSMDJJ-UHFFFAOYSA-N

Smiles

C1(CCCCC1)N=C=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 13mg/kg (13mg/kg)   National Cancer Institute Screening Program Data Summary, Developmental Therapeutics Program. Vol. JAN1986,
mouse LD50 intravenous 18mg/kg (18mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#04502,

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -8.00E+01 deg C   EXP
Boiling Point 172 deg C   EXP
log P (octanol-water) 3.060 (none)   EST
Water Solubility 236 mg/L 25 EST
Vapor Pressure 1.02 mm Hg 25 EXP
Henry's Law Constant 1.68E-03 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.00E-11 cm3/molecule-sec 25 EST

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