2-bromo-2-chloroacetaldehyde

• ChemBase编号: 162785
• 分子式: C2H2BrClO
• 平均质量: 157.39368
• 单一同位素质量: 155.89775436
• SMILES: BrC(C=O)Cl
• Canonical SMILES: ClC(C=O)Br
• InChI: InChI=1S/C2H2BrClO/c3-2(4)1-5/h1-2H
• InChIKey: HGDYZULTRRRRFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-2-chloroacetaldehyde
• IUPAC传统名: 2-bromo-2-chloroacetaldehyde
• 别名: 2-Bromo-2-chloroacetaldehyde; Bromochloroacetaldehyde

登记号

• CAS号: 98136-99-3
• PubChem SID: 162256920
• PubChem CID: 542763

理论计算性质

• Acid pKa: 10.340492
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 0.5177741
• LogD (pH = 7.4): 0.51728314
• Log P: 0.51778036
• 摩尔折射率: 24.5107 cm^3
• 极化性: 9.542512 Å^3
• 极化表面积: 17.07 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 - B682095

A dihalogen-substitued acetaldehyde (HA). Classified as a disinfection byproduct (DBP), commonly found in water treatment plants.

参考文献

• Krasner, S.W. et al.: Water Quality Tech. Conf., 1592 (2001)