ethyl 2-(trifluoromethyl)pyridine-3-carboxylate

• ChemBase编号: 100601
• 分子式: C9H8F3NO2
• 平均质量: 219.1605296
• 单一同位素质量: 219.05071316
• SMILES: n1c(c(ccc1)C(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1cccnc1C(F)(F)F
• InChI: InChI=1S/C9H8F3NO2/c1-2-15-8(14)6-4-3-5-13-7(6)9(10,11)12/h3-5H,2H2,1H3
• InChIKey: UNDXNPHDXSFEAE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 208517-35-5
• MDL号: MFCD08741365
• PubChem SID: 162087743
• PubChem CID: 10236107

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3795564
• LogD (pH = 7.4): 2.3795571
• Log P: 2.3795571
• 摩尔折射率: 46.2767 cm^3
• 极化性: 17.043554 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

产品相关信息

• 纯度: 97%; 98%