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69113-02-6

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Basic Information
CAS No.: 69113-02-6
Name: NITROSOBROMOETHYLUREA
Molecular Structure:
Molecular Structure of 69113-02-6 (NITROSOBROMOETHYLUREA)
Formula: C3H6 Br N3 O2
Molecular Weight: 196
Synonyms: N-(2-Bromoethyl)-N-nitrosourea
Density: 1.95g/cm3
Boiling Point: 258.7°C at 760 mmHg
Flash Point: 110.3°C
Safety: Mutation data reported. Many N-nitroso compounds are carcinogens. When heated to decomposition it emits very toxic fumes of Br− and NOx. See also N-NITROSO COMPOUNDS.
PSA: 76.75000
LogP: 0.95720
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Chemistry

Product Name: Nitrosobromoethylurea (CAS NO.69113-02-6)


Molecular Formula: C3H6BrN3O2
Molecular Weight: 196g/mol
Mol File: 69113-02-6.mol
Boiling point: 258.7 °C at 760 mmHg
Flash Point: 110.3 °C
Density: 1.95 g/cm3
Surface Tension: 66.9 dyne/cm
Enthalpy of Vaporization: 49.64 kJ/mol
Vapour Pressure: 0.0135 mmHg at 25°C
XLogP3-AA: 0.7
H-Bond Donor: 1
H-Bond Acceptor: 3
Structure Descriptors of Nitrosobromoethylurea (CAS NO.69113-02-6):
  IUPAC Name: 1-(2-bromoethyl)-1-nitrosourea
  Canonical SMILES: C(CBr)N(C(=O)N)N=O
  InChI: InChI=1S/C3H6BrN3O2/c4-1-2-7(6-9)3(5)8/h1-2H2,(H2,5,8) 
  InChIKey: MHVNFDDSDACNJV-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

mmo-sat 1 µg/plate

     MUREAV    Mutation Research. 68 (1979),1.
2.    

dnr-esc 320 µmol/L

     MUREAV    Mutation Research. 202 (1988),193.

Safety Profile

Mutation data reported. Many N-nitroso compounds are carcinogens. When heated to decomposition it emits very toxic fumes of Br− and NOx. See also N-NITROSO COMPOUNDS.

Specification

 Nitrosobromoethylurea , its CAS NO. is 69113-02-6, the synonyms are 1-(2-Bromoethyl)-1-nitrosourea ; BRN 2246261 ; CCRIS 1849 ; N-(2-Bromoethyl)-N-nitrosourea ; Urea, 1-(2-bromoethyl)-1-nitroso- .