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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
- All
- Links to Resources
- Names & Synonyms
- Registry Numbers
- Structure Descriptors
- Toxicity
- Physical Properties
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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
InChI=1S/C7H11NO/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2InChIKey
KQWGXHWJMSMDJJ-UHFFFAOYSA-NSmiles
O=C=NC1CCCCC1Toxicity
| 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.