4-(trifluoromethyl)quinoline-8-carboxylic acid

• ChemBase编号: 100594
• 分子式: C11H6F3NO2
• 平均质量: 241.1660496
• 单一同位素质量: 241.0350631
• SMILES: n1ccc(c2cccc(c12)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1cccc2c1nccc2C(F)(F)F
• InChI: InChI=1S/C11H6F3NO2/c12-11(13,14)8-4-5-15-9-6(8)2-1-3-7(9)10(16)17/h1-5H,(H,16,17)
• InChIKey: LJLOIOVSOLZOAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(trifluoromethyl)quinoline-8-carboxylic acid
• IUPAC传统名: 4-(trifluoromethyl)quinoline-8-carboxylic acid
• 别名: 8-Carboxy-4-(trifluoromethyl)quinoline; 4-(Trifluoromethyl)quinoline-8-carboxylic acid

登记号

• MDL号: MFCD08741364
• PubChem SID: 162087838
• PubChem CID: 11770587

理论计算性质

• Acid pKa: 0.9583396
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.32293954
• LogD (pH = 7.4): -0.7864983
• Log P: 1.4635472
• 摩尔折射率: 53.2092 cm^3
• 极化性: 20.406773 Å^3
• 极化表面积: 50.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant/Air Sensitive/Store under Argon