bromo(chloro)nitromethane

• ChemBase ID: 162803
• Molecular Formular: CHBrClNO2
• Molecular Mass: 174.38114
• Monoisotopic Mass: 172.88791796
• SMILES: ClC(Br)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)C(Br)Cl
• InChI: InChI=1S/CHBrClNO2/c2-1(3)4(5)6/h1H
• InChIKey: QUGLTGHXUDTPKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bromo(chloro)nitromethane
• IUPAC Traditional name: bromo(chloro)nitromethane
• Synonyms: Bromochloronitromethane

Database IDs

• CAS Number: 135531-25-8
• PubChem SID: 162256938
• PubChem CID: 582251

CALCULATED PROPERTIES

• Acid pKa: 6.918266
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4937736
• LogD (pH = 7.4): 0.90480274
• Log P: 1.5100389
• Molar Refractivity: 25.0746 cm^3
• Polarizability: 9.834669 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B682365

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)