1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid

• ChemBase编号: 799084
• 分子式: C11H9F3O2
• 平均质量: 230.1831696
• 单一同位素质量: 230.05546419
• SMILES: C1(CC1)(C(=O)O)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: OC(=O)C1(CC1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C11H9F3O2/c12-11(13,14)8-3-1-7(2-4-8)10(5-6-10)9(15)16/h1-4H,5-6H2,(H,15,16)
• InChIKey: VVUFHHAYGVZPTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
• IUPAC传统名: 1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
• 别名: 1-(4-(trifluoromethyl)phenyl)cyclopropanecarboxylic acid

登记号

• CAS号: 886366-13-8

理论计算性质

• Acid pKa: 3.834177
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4549237
• LogD (pH = 7.4): -0.122235745
• Log P: 3.1241174
• 摩尔折射率: 50.6126 cm^3
• 极化性: 18.724833 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%