methyl 4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylate

• ChemBase编号: 807212
• 分子式: C9H8F3NO3
• 平均质量: 235.1599296
• 单一同位素质量: 235.04562778
• SMILES: n1c(cc(cc1)OCC(F)(F)F)C(=O)OC
• Canonical SMILES: COC(=O)c1nccc(c1)OCC(F)(F)F
• InChI: InChI=1S/C9H8F3NO3/c1-15-8(14)7-4-6(2-3-13-7)16-5-9(10,11)12/h2-4H,5H2,1H3
• InChIKey: LKWUQTIXGPLQGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylate
• IUPAC传统名: methyl 4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylate
• 别名: 4-(2,2,2-TRIFLUORO-ETHOXY)-PYRIDINE-2-CARBOXYLIC ACID METHYL ESTER

理论计算性质

• Acid pKa: 19.858719
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7380037
• LogD (pH = 7.4): 1.742271
• Log P: 1.7423257
• 摩尔折射率: 47.4677 cm^3
• 极化性: 17.84099 Å^3
• 极化表面积: 48.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%