1-[6-(trifluoromethyl)pyridin-2-yl]cyclopropane-1-carboxylic acid

• ChemBase编号: 814841
• 分子式: C10H8F3NO2
• 平均质量: 231.1712296
• 单一同位素质量: 231.05071316
• SMILES: C1(CC1)(C(=O)O)c1nc(ccc1)C(F)(F)F
• Canonical SMILES: OC(=O)C1(CC1)c1cccc(n1)C(F)(F)F
• InChI: InChI=1S/C10H8F3NO2/c11-10(12,13)7-3-1-2-6(14-7)9(4-5-9)8(15)16/h1-3H,4-5H2,(H,15,16)
• InChIKey: ZLDOQBOAXRNFGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(trifluoromethyl)pyridin-2-yl]cyclopropane-1-carboxylic acid
• IUPAC传统名: 1-[6-(trifluoromethyl)pyridin-2-yl]cyclopropane-1-carboxylic acid
• 别名: 1-(6-(trifluoromethyl)pyridin-2-yl)cyclopropanecarboxylic acid

登记号

• CAS号: 1060811-00-8

理论计算性质

• Acid pKa: 3.4548903
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.64191246
• LogD (pH = 7.4): -0.71058154
• Log P: 2.6781454
• 摩尔折射率: 47.7117 cm^3
• 极化性: 17.949862 Å^3
• 极化表面积: 50.19 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%