2-bromo-4-(trifluoromethyl)quinoline-3-carboxylic acid

• ChemBase编号: 100547
• 分子式: C11H5BrF3NO2
• 平均质量: 320.0621096
• 单一同位素质量: 318.94557507
• SMILES: n1c(c(c(c2ccccc12)C(F)(F)F)C(=O)O)Br
• Canonical SMILES: OC(=O)c1c(Br)nc2c(c1C(F)(F)F)cccc2
• InChI: InChI=1S/C11H5BrF3NO2/c12-9-7(10(17)18)8(11(13,14)15)5-3-1-2-4-6(5)16-9/h1-4H,(H,17,18)
• InChIKey: IWBJBJOCBCGTEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-4-(trifluoromethyl)quinoline-3-carboxylic acid
• IUPAC传统名: 2-bromo-4-(trifluoromethyl)quinoline-3-carboxylic acid
• 别名: 2-Bromo-4-(trifluoromethyl)quinoline-3-carboxylic acid 97%

登记号

• MDL号: MFCD08458131
• PubChem SID: 162086723
• PubChem CID: 10990804

理论计算性质

• Acid pKa: 3.5235395
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6715201
• LogD (pH = 7.4): 0.2723683
• Log P: 3.6406064
• 摩尔折射率: 61.6742 cm^3
• 极化性: 23.542702 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