(3-chlorophenyl)(diphenylphosphoroso)methanol

• ChemBase编号: 80798
• 分子式: C19H16ClO2P
• 平均质量: 342.755901
• 单一同位素质量: 342.05764406
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(c1cc(ccc1)Cl)O
• Canonical SMILES: Clc1cccc(c1)C(P(=O)(c1ccccc1)c1ccccc1)O
• InChI: InChI=1S/C19H16ClO2P/c20-16-9-7-8-15(14-16)19(21)23(22,17-10-3-1-4-11-17)18-12-5-2-6-13-18/h1-14,19,21H
• InChIKey: DMKSPLXGFHSMCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-chlorophenyl)(diphenylphosphoroso)methanol
• IUPAC传统名: (3-chlorophenyl)(diphenylphosphoroso)methanol
• 别名: (3-chlorophenyl)(diphenylphosphoryl)methanol

登记号

• MDL号: MFCD00118009
• PubChem SID: 162067918
• PubChem CID: 2776608

理论计算性质

• Acid pKa: 12.661601
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.9808
• LogD (pH = 7.4): 4.980798
• Log P: 4.9808
• 摩尔折射率: 93.8289 cm^3
• 极化性: 37.24415 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true