bromodichloronitromethane

• ChemBase编号: 162831
• 分子式: CBrCl2NO2
• 平均质量: 208.8262
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: bromodichloronitromethane
• IUPAC传统名: bromodichloronitromethane
• 别名: Dichlorobromonitromethane; Bromodichloronitromethane

登记号

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

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.621138
• LogD (pH = 7.4): 2.621138
• Log P: 2.621138
• 摩尔折射率: 9.1947 cm^3
• 极化性: 11.8453 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 - 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.

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)