dibromo(chloro)nitromethane

• ChemBase ID: 166957
• Molecular Formular: CBr2ClNO2
• Molecular Mass: 253.2772
• Monoisotopic Mass: 250.79842993
• SMILES: ClC(Br)(Br)[N+](=O)[O-]
• Canonical SMILES: ClC([N+](=O)[O-])(Br)Br
• InChI: InChI=1S/CBr2ClNO2/c2-1(3,4)5(6)7
• InChIKey: TWDGXJVDOONOHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dibromo(chloro)nitromethane
• IUPAC Traditional name: dibromo(chloro)nitromethane
• Synonyms: Dibromo-chloro-nitromethane; Dibromochloronitromethane

Database IDs

• CAS Number: 1184-89-0
• PubChem SID: 162261090
• PubChem CID: 610004

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.771191
• LogD (pH = 7.4): 2.771191
• Log P: 2.771191
• Molar Refractivity: 9.1947 cm^3
• Polarizability: 13.098071 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D425210

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)