4-(diethoxyphosphoryl)benzoic acid

• ChemBase编号: 74910
• 分子式: C11H15O5P
• 平均质量: 258.207561
• 单一同位素质量: 258.06571021
• SMILES: P(=O)(c1ccc(cc1)C(=O)O)(OCC)OCC
• Canonical SMILES: CCOP(=O)(c1ccc(cc1)C(=O)O)OCC
• InChI: InChI=1S/C11H15O5P/c1-3-15-17(14,16-4-2)10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3,(H,12,13)
• InChIKey: RJRFVLZYAYSKHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(diethoxyphosphoryl)benzoic acid
• IUPAC传统名: 4-(diethoxyphosphoryl)benzoic acid
• 别名: Diethyl 4-carboxyphenylphosphonate; p-Phosphonobenzoic Acid P,P-Diethyl Ester; Diethyl 4-Carboxyphenylphosphonate; 4-(Diethoxyphosphinyl)benzoic Acid

登记号

• CAS号: 1527-34-0
• MDL号: MFCD01872486
• PubChem SID: 162039828
• PubChem CID: 2773688

理论计算性质

• Acid pKa: 3.5381937
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.17678975
• LogD (pH = 7.4): -1.3259921
• Log P: 2.1351
• 摩尔折射率: 62.9644 cm^3
• 极化性: 24.748814 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant

详细说明

Toronto Research Chemicals - D441960

4-(Diethoxyphosphinyl)benzoic Acid is used as an analytical reagent used for enhanced chromatographic resolution of alcohol enantiomers as phosphonate derivatives.

参考文献

• Leblanc, Y. et al.: Tetrahed. Assym., 12, 3063 (2001)