dichloro(nitro)methane

• ChemBase编号: 167097
• 分子式: CHCl2NO2
• 平均质量: 129.93014
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: dichloro(nitro)methane
• IUPAC传统名: dichloro(nitro)methane
• 别名: Dichloronitromethane; Dichloropicrin

登记号

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

理论计算性质

• Acid pKa: 6.793596
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3381248
• LogD (pH = 7.4): 0.65760106
• Log P: 1.3596661
• 摩尔折射率: 22.2661 cm^3
• 极化性: 8.622569 Å^3
• 极化表面积: 45.82 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

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.

参考文献

• 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)