4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid

• ChemBase编号: 807211
• 分子式: C8H6F3NO3
• 平均质量: 221.1333496
• 单一同位素质量: 221.02997772
• SMILES: n1c(cc(cc1)OCC(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1nccc(c1)OCC(F)(F)F
• InChI: InChI=1S/C8H6F3NO3/c9-8(10,11)4-15-5-1-2-12-6(3-5)7(13)14/h1-3H,4H2,(H,13,14)
• InChIKey: MBQHBIGLVVHFDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid
• IUPAC传统名: 4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid
• 别名: 4-(2,2,2-TRIFLUORO-ETHOXY)-PYRIDINE-2-CARBOXYLIC ACID

理论计算性质

• Acid pKa: 0.87250984
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.091120005
• LogD (pH = 7.4): -0.6456367
• Log P: -0.07625474
• 摩尔折射率: 42.6986 cm^3
• 极化性: 15.859873 Å^3
• 极化表面积: 59.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%