(3,4-dimethoxyphenyl)(diphenylphosphoroso)methanol

• ChemBase编号: 80785
• 分子式: C21H21O4P
• 平均质量: 368.362801
• 单一同位素质量: 368.11774578
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(c1ccc(c(c1)OC)OC)O
• Canonical SMILES: COc1cc(ccc1OC)C(P(=O)(c1ccccc1)c1ccccc1)O
• InChI: InChI=1S/C21H21O4P/c1-24-19-14-13-16(15-20(19)25-2)21(22)26(23,17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-15,21-22H,1-2H3
• InChIKey: DKBNQYFVQDKKPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3,4-dimethoxyphenyl)(diphenylphosphoroso)methanol
• IUPAC传统名: (3,4-dimethoxyphenyl)(diphenylphosphoroso)methanol
• 别名: (3,4-dimethoxyphenyl)(diphenylphosphoryl)methanol

登记号

• MDL号: MFCD00045687
• PubChem SID: 162067905
• PubChem CID: 2776595

理论计算性质

• Acid pKa: 12.695452
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9574
• LogD (pH = 7.4): 3.9573977
• Log P: 3.9574
• 摩尔折射率: 101.9505 cm^3
• 极化性: 40.418068 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true