methyl 4-chloro-6-(trifluoromethyl)quinoline-2-carboxylate

• ChemBase编号: 94502
• 分子式: C12H7ClF3NO2
• 平均质量: 289.6376896
• 单一同位素质量: 289.01174081
• SMILES: n1c(cc(c2cc(ccc12)C(F)(F)F)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(Cl)c2c(n1)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C12H7ClF3NO2/c1-19-11(18)10-5-8(13)7-4-6(12(14,15)16)2-3-9(7)17-10/h2-5H,1H3
• InChIKey: SKOHCGWHHULWAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-chloro-6-(trifluoromethyl)quinoline-2-carboxylate
• IUPAC传统名: methyl 4-chloro-6-(trifluoromethyl)quinoline-2-carboxylate
• 别名: Methyl 4-chloro-6-(trifluoromethyl)quinoline-2-carboxylate

登记号

• MDL号: MFCD08458038
• PubChem SID: 162081156
• PubChem CID: 26985170

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8021166
• LogD (pH = 7.4): 3.802121
• Log P: 3.802121
• 摩尔折射率: 62.4111 cm^3
• 极化性: 24.432083 Å^3
• 极化表面积: 39.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true