ethyl 2-(diphenylphosphoroso)acetate

• ChemBase编号: 75018
• 分子式: C16H17O3P
• 平均质量: 288.278141
• 单一同位素质量: 288.09153103
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CP(=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C16H17O3P/c1-2-19-16(17)13-20(18,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3
• InChIKey: WYOVIIWQEUXLET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(diphenylphosphoroso)acetate
• IUPAC传统名: ethyl 2-(diphenylphosphoroso)acetate
• 别名: (Ethoxycarbonylmethyl)diphenylphosphine oxide

登记号

• MDL号: MFCD00427206
• PubChem SID: 162039936
• PubChem CID: 796941

理论计算性质

• Acid pKa: 10.512102
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9894958
• LogD (pH = 7.4): 2.9891653
• Log P: 2.9895
• 摩尔折射率: 78.8905 cm^3
• 极化性: 31.465197 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true