tribromo(nitro)methane

• ChemBase编号: 178812
• 分子式: CBr3NO2
• 平均质量: 297.7282
• 单一同位素质量: 294.74791425
• SMILES: BrC(Br)(Br)[N+](=O)[O-]
• Canonical SMILES: BrC([N+](=O)[O-])(Br)Br
• InChI: InChI=1S/CBr3NO2/c2-1(3,4)5(6)7
• InChIKey: QQZIUHOKWDFXEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tribromo(nitro)methane
• IUPAC传统名: methane, tribromonitro-
• 别名: Bromopicrin; Nitrobromoform; Tribromonitromethane

登记号

• CAS号: 464-10-8
• PubChem SID: 164234722
• PubChem CID: 10046

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9212437
• LogD (pH = 7.4): 2.9212437
• Log P: 2.9212437
• 摩尔折射率: 9.1947 cm^3
• 极化性: 14.371962 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 - T772600

A nitrogenous disinfection byproducts (N-DBPs) found in drinking water. Mutagenic in Salmonella and potent inducers of DNA strand breaks in mammalian cells.

参考文献

• 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)