dibromo(nitro)methane

• ChemBase ID: 166986
• Molecular Formular: CHBr2NO2
• Molecular Mass: 218.83214
• Monoisotopic Mass: 216.83740228
• SMILES: C(Br)(Br)[N+](=O)[O-]
• Canonical SMILES: BrC([N+](=O)[O-])Br
• InChI: InChI=1S/CHBr2NO2/c2-1(3)4(5)6/h1H
• InChIKey: GQEVYCCMYUNRHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dibromo(nitro)methane
• IUPAC Traditional name: methane, dibromonitro-
• Synonyms: Nitrodibromomethane; Dibromo-nitromethane; Dibromonitromethane

Database IDs

• CAS Number: 598-91-4
• PubChem SID: 162261119
• PubChem CID: 69026

CALCULATED PROPERTIES

• Acid pKa: 7.0382953
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6480186
• LogD (pH = 7.4): 1.142132
• Log P: 1.6604117
• Molar Refractivity: 27.8831 cm^3
• Polarizability: 11.090054 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D425710

A nitrogenous disinfection byproducts (N-DBPs) found in drinking water. Mutagenic in Salmonella and potent inducers of DNA strand breaks in mammalian cells

REFERENCES

• Plewa, M.J. et al.: Environ. Sci. Tech., 38, 62 (2004)
• Chu, W. et al.: Xiandai Huagong, 29, 86 (2004)
• Kundu, B. et al.: Mut. Res. Gen. Toxic. Environ. Mutag., 562, 39 (2004)