tribromo(nitro)methane

• ChemBase ID: 178812
• Molecular Formular: CBr3NO2
• Molecular Mass: 297.7282
• Monoisotopic Mass: 294.74791425
• SMILES: BrC(Br)(Br)[N+](=O)[O-]
• Canonical SMILES: BrC([N+](=O)[O-])(Br)Br
• InChI: InChI=1S/CBr3NO2/c2-1(3,4)5(6)7
• InChIKey: QQZIUHOKWDFXEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tribromo(nitro)methane
• IUPAC Traditional name: methane, tribromonitro-
• Synonyms: Bromopicrin; Nitrobromoform; Tribromonitromethane

Database IDs

• CAS Number: 464-10-8
• PubChem SID: 164234722
• PubChem CID: 10046

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9212437
• LogD (pH = 7.4): 2.9212437
• Log P: 2.9212437
• Molar Refractivity: 9.1947 cm^3
• Polarizability: 14.371962 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T772600

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)