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6296-45-3

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Basic Information
CAS No.: 6296-45-3
Name: 2-CHLOROETHYL-N-NITROSOURETHANE
Article Data: 4
Molecular Structure:
Molecular Structure of 6296-45-3 (2-CHLOROETHYL-N-NITROSOURETHANE)
Formula: C5H9 Cl N2 O3
Molecular Weight: 180.591
Synonyms: EthylN-(2-chloroethyl)-N-nitrosocarbamate; N-(2-Chloroethyl)-N-nitrosourethane; NSC47541
Density: 1.3g/cm3
Boiling Point: 215.4°C at 760 mmHg
Flash Point: 84.1°C
Safety: Poison by inhalation, ingestion, and intraperitoneal routes. Questionable carcinogen with experimental tumorigenic data. Mutation data reported. Many N-nitroso compounds are carcinogens. See also CARBAMATES and N-NITROSO COMPOUNDS. When heated to decomposition it emits very toxic fumes of Cl− and NOx.
PSA: 58.97000
LogP: 1.36510
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Chemistry

Product Name: 2-Chloroethyl-N-nitrosourethane (CAS NO.6296-45-3)


Molecular Formula: C5H9ClN2O3
Molecular Weight: 180.61g/mol
Mol File: 6296-45-3.mol
Boiling point: 215.4 °C at 760 mmHg
Flash Point: 84.1 °C
Density: 1.3 g/cm3
Surface Tension: 42.9 dyne/cm
Enthalpy of Vaporization: 45.17 kJ/mol
Vapour Pressure: 0.148 mmHg at 25°C
XLogP3-AA: 1.4
H-Bond Donor: 0
H-Bond Acceptor: 4
Canonical SMILES: CCOC(=O)N(CCCl)N=O
InChI: InChI=1S/C5H9ClN2O3/c1-2-11-5(9)8(7-10)4-3-6/h2-4H2,1H3 
InChIKey: NFCXERZWGPTYNW-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

mmo-sat 1 nmol/plate

     CNREA8    Cancer Research. 43 (1983),175.
2.    

dnd-mus:leu 500 nmol/L

     CNREA8    Cancer Research. 43 (1983),175.
3.    

orl-rat LDLo:10 mg/kg

     CNREA8    Cancer Research. 31 (1971),573.
4.    

ihl-rat LCLo:330 mg/m3/10M

     NDRC**    National Defense Research Committee, Office of Scientific Research and Development, Progress Report NDCrc-132,Apr ,1942.
5.    

ipr-rat LDLo:6500 µg/kg

     CNREA8    Cancer Research. 31 (1971),573.
6.    

ihl-dog LCLo:330 mg/m3/10M

     NDRC**    National Defense Research Committee, Office of Scientific Research and Development, Progress Report NDCrc-132,Apr ,1942.
7.    

ihl-cat LCLo:330 mg/m3/10M

     NDRC**    National Defense Research Committee, Office of Scientific Research and Development, Progress Report NDCrc-132,Apr ,1942.

Safety Profile

Poison by inhalation, ingestion, and intraperitoneal routes. Questionable carcinogen with experimental tumorigenic data. Mutation data reported. Many N-nitroso compounds are carcinogens. See also CARBAMATES and N-NITROSO COMPOUNDS. When heated to decomposition it emits very toxic fumes of Cl− and NOx.

Specification

 2-Chloroethyl-N-nitrosourethane ,its CAS NO. is 6296-45-3,the synonyms is N-(2-Chloroethyl)-N-nitrosocarbamate ethyl ester ; N-(2-Chloroethyl)-N-nitrosourethane ; N-(beta-Chloroethyl)-N-nitrosourethan ; Ethyl N-(beta-chloroethyl)-N-nitrosocarbamate  Ethylester kyseliny N-(2-chlorethyl)-N-nitrosokarbaminove ; Carbamic acid, (2-chloroethyl)nitroso-, ethyl ester .