dichloro(nitro)methane

• ChemBase ID: 167097
• Molecular Formular: CHCl2NO2
• Molecular Mass: 129.93014
• Monoisotopic Mass: 128.93843364
• SMILES: ClC(Cl)[N+](=O)[O-]
• Canonical SMILES: ClC([N+](=O)[O-])Cl
• InChI: InChI=1S/CHCl2NO2/c2-1(3)4(5)6/h1H
• InChIKey: XUNYLLBGLKGFHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dichloro(nitro)methane
• IUPAC Traditional name: dichloro(nitro)methane
• Synonyms: Dichloronitromethane; Dichloropicrin

Database IDs

• CAS Number: 7119-89-3
• PubChem SID: 162261230
• PubChem CID: 165571

CALCULATED PROPERTIES

• Acid pKa: 6.793596
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3381248
• LogD (pH = 7.4): 0.65760106
• Log P: 1.3596661
• Molar Refractivity: 22.2661 cm^3
• Polarizability: 8.622569 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D435635

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)