2-methyl-3-[4-(trifluoromethyl)phenyl]propanoic acid

• ChemBase编号: 277458
• 分子式: C11H11F3O2
• 平均质量: 232.1990496
• 单一同位素质量: 232.07111425
• SMILES: C(c1ccc(CC(C(=O)O)C)cc1)(F)(F)F
• Canonical SMILES: CC(C(=O)O)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C11H11F3O2/c1-7(10(15)16)6-8-2-4-9(5-3-8)11(12,13)14/h2-5,7H,6H2,1H3,(H,15,16)
• InChIKey: KOPLOHWBAJQCOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[4-(trifluoromethyl)phenyl]propanoic acid
• IUPAC传统名: 2-methyl-3-[4-(trifluoromethyl)phenyl]propanoic acid
• 别名: 2-methyl-3-[4-(trifluoromethyl)phenyl]propanoic acid

登记号

• MDL号: MFCD16077273
• PubChem SID: 164333368
• PubChem CID: 53275959

理论计算性质

• Acid pKa: 4.108354
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.070625
• LogD (pH = 7.4): 0.38272858
• Log P: 3.4763975
• 摩尔折射率: 52.5148 cm^3
• 极化性: 19.411894 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 68 - 70°C
• 疏水性(logP): 3.095

产品相关信息

• 纯度: 95%