chloro(nitro)methane

• ChemBase ID: 164477
• Molecular Formular: CH2ClNO2
• Molecular Mass: 95.48508
• Monoisotopic Mass: 94.97740599
• SMILES: C(Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)CCl
• InChI: InChI=1S/CH2ClNO2/c2-1-3(4)5/h1H2
• InChIKey: CGKPGVZMSKVVOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: chloro(nitro)methane
• IUPAC Traditional name: methane, chloronitro-
• Synonyms: Chloro-nitromethane; Chloronitromethane

Database IDs

• CAS Number: 1794-84-9
• PubChem SID: 162258612
• PubChem CID: 74529

CALCULATED PROPERTIES

• Acid pKa: 7.6189055
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.63000214
• LogD (pH = 7.4): 0.4281291
• Log P: 0.6332916
• Molar Refractivity: 17.227 cm^3
• Polarizability: 6.626821 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C373930

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)