bromodichloronitromethane

• ChemBase ID: 162831
• Molecular Formular: CBrCl2NO2
• Molecular Mass: 208.8262
• Monoisotopic Mass: 206.84894561
• SMILES: BrC(Cl)(Cl)[N+](=O)[O-]
• Canonical SMILES: ClC([N+](=O)[O-])(Br)Cl
• InChI: InChI=1S/CBrCl2NO2/c2-1(3,4)5(6)7
• InChIKey: JMZWGJLCNQYBHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bromodichloronitromethane
• IUPAC Traditional name: bromodichloronitromethane
• Synonyms: Dichlorobromonitromethane; Bromodichloronitromethane

Database IDs

• CAS Number: 918-01-4
• PubChem SID: 162256966
• PubChem CID: 595829

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.621138
• LogD (pH = 7.4): 2.621138
• Log P: 2.621138
• Molar Refractivity: 9.1947 cm^3
• Polarizability: 11.8453 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B683425

Halonitromethanes (HNMs) are a recently identified class of disinfection byproducts (DPBs) in drinking water that are mutagenic in Salmonella and potent inducers of DNA strand breaks in mammalian cells.

REFERENCES

• Koch, W., et al.: Carcinogenesis, 15, 79 (1994)
• Giller, S., et al.: Mutat. Res., 348, 147 (1994)
• Pegram, R., et al.: Toxicol. Appl. Pharmacol., 144, 183 (1994)