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

• ChemBase编号: 99486
• 分子式: C11H8F3NO
• 平均质量: 227.1825296
• 单一同位素质量: 227.05579854
• SMILES: n1c(cc(c2cccc(c12)C(F)(F)F)O)C
• Canonical SMILES: Cc1cc(O)c2c(n1)c(ccc2)C(F)(F)F
• InChI: InChI=1S/C11H8F3NO/c1-6-5-9(16)7-3-2-4-8(10(7)15-6)11(12,13)14/h2-5H,1H3,(H,15,16)
• InChIKey: OTMHQQLVOKHQTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-(trifluoromethyl)quinolin-4-ol
• IUPAC传统名: 2-methyl-8-(trifluoromethyl)quinolin-4-ol
• 别名: 2-Methyl-8-(trifluoromethyl)quinolin-4-ol; 4-Hydroxy-2-methyl-8-(trifluoromethyl)quinoline; 2-METHYL-8-TRIFLUOROMETHYL-QUINOLIN-4-OL

登记号

• CAS号: 140908-88-9
• MDL号: MFCD00100260
• PubChem SID: 162085751
• PubChem CID: 614890

理论计算性质

• Acid pKa: 10.5946665
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8363533
• LogD (pH = 7.4): 2.8362787
• Log P: 2.8365538
• 摩尔折射率: 52.5254 cm^3
• 极化性: 20.3396 Å^3
• 极化表面积: 33.12 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant

产品相关信息

• 纯度: 98%