ethyl 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate

• ChemBase编号: 29709
• 分子式: C10H10F3NO2
• 平均质量: 233.1871096
• 单一同位素质量: 233.06636323
• SMILES: C(=O)(c1ccc(nc1C)C(F)(F)F)OCC
• Canonical SMILES: CCOC(=O)c1ccc(nc1C)C(F)(F)F
• InChI: InChI=1S/C10H10F3NO2/c1-3-16-9(15)7-4-5-8(10(11,12)13)14-6(7)2/h4-5H,3H2,1-2H3
• InChIKey: VWUMOTRXCZMICA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate
• IUPAC传统名: ethyl 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate
• 别名: Ethyl 2-methyl-6-(trifluoromethyl)nicotinate; Ethyl 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate

登记号

• CAS号: 380355-65-7
• MDL号: MFCD10688283
• PubChem SID: 160993016
• PubChem CID: 11564892

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5109222
• LogD (pH = 7.4): 2.5109272
• Log P: 2.5109272
• 摩尔折射率: 50.8682 cm^3
• 极化性: 18.76259 Å^3
• 极化表面积: 39.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false