8-(trifluoromethoxy)-2-(trifluoromethyl)quinolin-4-ol

• ChemBase编号: 100229
• 分子式: C11H5F6NO2
• 平均质量: 297.1533192
• 单一同位素质量: 297.02244773
• SMILES: n1c(cc(c2c1c(ccc2)OC(F)(F)F)O)C(F)(F)F
• Canonical SMILES: Oc1cc(nc2c1cccc2OC(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C11H5F6NO2/c12-10(13,14)8-4-6(19)5-2-1-3-7(9(5)18-8)20-11(15,16)17/h1-4H,(H,18,19)
• InChIKey: NPILHDIBEBFVPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(trifluoromethoxy)-2-(trifluoromethyl)quinolin-4-ol
• IUPAC传统名: 8-(trifluoromethoxy)-2-(trifluoromethyl)quinolin-4-ol
• 别名: 4-Hydroxy-8-(trifluoromethoxy)-2-(trifluoromethyl)quinoline 97%

登记号

• MDL号: MFCD00174226
• PubChem SID: 162086637
• PubChem CID: 2775107

理论计算性质

• Acid pKa: 10.401316
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.52214
• LogD (pH = 7.4): 4.521721
• Log P: 4.5221457
• 摩尔折射率: 50.6322 cm^3
• 极化性: 20.92594 Å^3
• 极化表面积: 42.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 109-111°C

安全信息

• 保存注意事项: Irritant