2-(2,2-difluorocyclopropyl)acetic acid

• ChemBase编号: 309157
• 分子式: C5H6F2O2
• 平均质量: 136.0967464
• 单一同位素质量: 136.03358587
• SMILES: C1(C(C1)CC(=O)O)(F)F
• Canonical SMILES: OC(=O)CC1CC1(F)F
• InChI: InChI=1S/C5H6F2O2/c6-5(7)2-3(5)1-4(8)9/h3H,1-2H2,(H,8,9)
• InChIKey: MBRBTSNTUSHGFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,2-difluorocyclopropyl)acetic acid
• IUPAC传统名: (2,2-difluorocyclopropyl)acetic acid
• 别名: (2,2-difluorocyclopropyl)acetic acid

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.2180246
• LogD (pH = 7.4): -2.8085427
• Log P: 0.42421266
• 摩尔折射率: 25.0816 cm^3
• 极化性: 9.584524 Å^3
• 极化表面积: 37.3 Å^2