2-[(diphenylphosphoroso)(hydroxy)methyl]phenol

• ChemBase编号: 80821
• 分子式: C19H17O3P
• 平均质量: 324.310241
• 单一同位素质量: 324.09153103
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(c1c(cccc1)O)O
• Canonical SMILES: Oc1ccccc1C(P(=O)(c1ccccc1)c1ccccc1)O
• InChI: InChI=1S/C19H17O3P/c20-18-14-8-7-13-17(18)19(21)23(22,15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19-21H
• InChIKey: BYAATZBERJUDQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(diphenylphosphoroso)(hydroxy)methyl]phenol
• IUPAC传统名: 2-[(diphenylphosphoroso)(hydroxy)methyl]phenol
• 别名: 2-[(diphenylphosphoryl)(hydroxy)methyl]phenol

登记号

• MDL号: MFCD00118219
• PubChem SID: 162067940
• PubChem CID: 2776632

理论计算性质

• Acid pKa: 9.792045
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.178378
• LogD (pH = 7.4): 4.176647
• Log P: 4.1784
• 摩尔折射率: 91.005 cm^3
• 极化性: 35.99035 Å^3
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true