2-(trifluoromethyl)quinoline-4-carboxylic acid

• ChemBase编号: 100537
• 分子式: C11H6F3NO2
• 平均质量: 241.1660496
• 单一同位素质量: 241.0350631
• SMILES: n1c(cc(c2ccccc12)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1cc(nc2c1cccc2)C(F)(F)F
• InChI: InChI=1S/C11H6F3NO2/c12-11(13,14)9-5-7(10(16)17)6-3-1-2-4-8(6)15-9/h1-5H,(H,16,17)
• InChIKey: BHRSRGUVJGTOBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(trifluoromethyl)quinoline-4-carboxylic acid
• IUPAC传统名: 2-(trifluoromethyl)quinoline-4-carboxylic acid
• 别名: 2-(Trifluoromethyl)quinoline-4-carboxylic acid 97%; 2-(trifluoromethyl)quinoline-4-carboxylic acid

登记号

• CAS号: 18706-39-3
• MDL号: MFCD00835356
• PubChem SID: 162086480
• PubChem CID: 9547712

理论计算性质

• Acid pKa: 3.550215
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1088202
• LogD (pH = 7.4): -0.3075941
• Log P: 3.0521822
• 摩尔折射率: 52.8372 cm^3
• 极化性: 20.410164 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

产品相关信息

• 纯度: 98%