ethyl 4-hydroxy-6-(trifluoromethyl)pyridine-2-carboxylate

• ChemBase编号: 814071
• 分子式: C9H8F3NO3
• 平均质量: 235.1599296
• 单一同位素质量: 235.04562778
• SMILES: O(C(=O)c1cc(cc(n1)C(F)(F)F)O)CC
• Canonical SMILES: CCOC(=O)c1cc(O)cc(n1)C(F)(F)F
• InChI: InChI=1S/C9H8F3NO3/c1-2-16-8(15)6-3-5(14)4-7(13-6)9(10,11)12/h3-4H,2H2,1H3,(H,13,14)
• InChIKey: WXZFRSPCKJPJHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-hydroxy-6-(trifluoromethyl)pyridine-2-carboxylate
• IUPAC传统名: ethyl 4-hydroxy-6-(trifluoromethyl)pyridine-2-carboxylate
• 别名: ethyl 4-hydroxy-6-(trifluoromethyl)picolinate

登记号

• CAS号: 1196147-66-6

理论计算性质

• Acid pKa: 9.305494
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2617755
• LogD (pH = 7.4): 2.2565913
• Log P: 2.261842
• 摩尔折射率: 47.8856 cm^3
• 极化性: 17.769543 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%