2-methyl-7-(trifluoromethyl)quinolin-4-ol

• ChemBase编号: 815880
• 分子式: C11H8F3NO
• 平均质量: 227.1825296
• 单一同位素质量: 227.05579854
• SMILES: c1(cc2c(cc1)c(cc(n2)C)O)C(F)(F)F
• Canonical SMILES: Cc1cc(O)c2c(n1)cc(cc2)C(F)(F)F
• InChI: InChI=1S/C11H8F3NO/c1-6-4-10(16)8-3-2-7(11(12,13)14)5-9(8)15-6/h2-5H,1H3,(H,15,16)
• InChIKey: IIABTAZQWRTZHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-7-(trifluoromethyl)quinolin-4-ol
• IUPAC传统名: 2-methyl-7-(trifluoromethyl)quinolin-4-ol
• 别名: 4-HYDROXY-2-METHYL-7-TRIFLUOROMETHYLQUINOLINE

登记号

• CAS号: 15912-66-0

理论计算性质

• Acid pKa: 10.733562
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8359501
• LogD (pH = 7.4): 2.8363478
• Log P: 2.8365538
• 摩尔折射率: 52.5254 cm^3
• 极化性: 20.33629 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

产品相关信息

• 纯度: 98%