1-(4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxylic acid

• ChemBase编号: 306913
• 分子式: C12H13FO2
• 平均质量: 208.2288232
• 单一同位素质量: 208.08995788
• SMILES: C1(C(C1)(C)C)(C(=O)O)c1ccc(cc1)F
• Canonical SMILES: OC(=O)C1(CC1(C)C)c1ccc(cc1)F
• InChI: InChI=1S/C12H13FO2/c1-11(2)7-12(11,10(14)15)8-3-5-9(13)6-4-8/h3-6H,7H2,1-2H3,(H,14,15)
• InChIKey: RIOYANNPRFBSNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
• IUPAC传统名: 1-(4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
• 别名: 1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarboxylic acid

登记号

• CAS号: 915921-31-2
• MDL号: MFCD08691455

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5293428
• LogD (pH = 7.4): -0.14425972
• Log P: 2.976037
• 摩尔折射率: 53.879 cm^3
• 极化性: 20.843153 Å^3
• 极化表面积: 37.3 Å^2