diethyl [3-(trifluoromethyl)benzoyl]phosphonate

• ChemBase编号: 96491
• 分子式: C12H14F3O4P
• 平均质量: 310.2061306
• 单一同位素质量: 310.05818022
• SMILES: P(=O)(C(=O)c1cc(ccc1)C(F)(F)F)(OCC)OCC
• Canonical SMILES: CCOP(=O)(C(=O)c1cccc(c1)C(F)(F)F)OCC
• InChI: InChI=1S/C12H14F3O4P/c1-3-18-20(17,19-4-2)11(16)9-6-5-7-10(8-9)12(13,14)15/h5-8H,3-4H2,1-2H3
• InChIKey: BJPUWQUHANRUMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl [3-(trifluoromethyl)benzoyl]phosphonate
• IUPAC传统名: diethyl 3-(trifluoromethyl)benzoylphosphonate
• 别名: diethyl [3-(trifluoromethyl)benzoyl]phosphonate

登记号

• MDL号: MFCD00205815
• PubChem SID: 162083140
• PubChem CID: 2781596

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0481985
• LogD (pH = 7.4): 3.0481985
• Log P: 3.0481985
• 摩尔折射率: 67.3246 cm^3
• 极化性: 25.597294 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true