(diphenylphosphoroso)(3-nitrophenyl)methanol

• ChemBase编号: 80792
• 分子式: C19H16NO4P
• 平均质量: 353.308401
• 单一同位素质量: 353.08169463
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(c1cccc(c1)[N+](=O)[O-])O
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)C(P(=O)(c1ccccc1)c1ccccc1)O
• InChI: InChI=1S/C19H16NO4P/c21-19(15-8-7-9-16(14-15)20(22)23)25(24,17-10-3-1-4-11-17)18-12-5-2-6-13-18/h1-14,19,21H
• InChIKey: QLXOWXFKQSJWCJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00045686
• PubChem SID: 162067912
• PubChem CID: 2776600

理论计算性质

• Acid pKa: 12.524624
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4164
• LogD (pH = 7.4): 4.4163966
• Log P: 4.4164
• 摩尔折射率: 96.3488 cm^3
• 极化性: 37.239883 Å^3
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true