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

• ChemBase编号: 6735
• 分子式: C11H5F6NO2
• 平均质量: 297.1533192
• 单一同位素质量: 297.02244773
• SMILES: c1(ccc2c(c1)c(cc(n2)C(F)(F)F)O)OC(F)(F)F
• Canonical SMILES: Oc1cc(nc2c1cc(cc2)OC(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C11H5F6NO2/c12-10(13,14)9-4-8(19)6-3-5(20-11(15,16)17)1-2-7(6)18-9/h1-4H,(H,18,19)
• InChIKey: FOSLEIYRFCRULX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(trifluoromethoxy)-2-(trifluoromethyl)quinolin-4-ol
• IUPAC传统名: 6-(trifluoromethoxy)-2-(trifluoromethyl)quinolin-4-ol
• 别名: 4-Hydroxy-6-(trifluoromethoxy)-2-(trifluoromethyl)quinoline 97%; 6-(trifluoromethoxy)-2-(trifluoromethyl)quinolin-4-ol; 4-Hydroxy-6-(trifluoromethoxy)-2-(trifluoromethyl)quinoline

登记号

• CAS号: 125647-79-2
• MDL号: MFCD00276584
• PubChem SID: 160970042
• PubChem CID: 2775106

理论计算性质

• Acid pKa: 9.66722
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5221143
• LogD (pH = 7.4): 4.519848
• Log P: 4.5221457
• 摩尔折射率: 50.6322 cm^3
• 极化性: 20.920244 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: 229-232°C

安全信息

• 保存注意事项: Irritant
• TSCA收录: false

产品相关信息

• 纯度: 95%