ethyl 4-chloro-7-(trifluoromethyl)quinoline-3-carboxylate

• ChemBase编号: 807604
• 分子式: C13H9ClF3NO2
• 平均质量: 303.6642696
• 单一同位素质量: 303.02739087
• SMILES: c1(cc2c(cc1)c(c(cn2)C(=O)OCC)Cl)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1cnc2c(c1Cl)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C13H9ClF3NO2/c1-2-20-12(19)9-6-18-10-5-7(13(15,16)17)3-4-8(10)11(9)14/h3-6H,2H2,1H3
• InChIKey: SKBIFKCXMGRLLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-chloro-7-(trifluoromethyl)quinoline-3-carboxylate
• IUPAC传统名: ethyl 4-chloro-7-(trifluoromethyl)quinoline-3-carboxylate
• 别名: 4-CHLORO-7-TRIFLUOROMETHYLQUINOLINE-3-CARBOXYLIC ACID ETHYL ESTER

登记号

• CAS号: 21168-42-3

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.973046
• LogD (pH = 7.4): 3.9730783
• Log P: 3.9730785
• 摩尔折射率: 67.5317 cm^3
• 极化性: 26.25108 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: 98%