2,6-bis(trifluoromethyl)quinolin-4-ol

• ChemBase编号: 9520
• 分子式: C11H5F6NO
• 平均质量: 281.1539192
• 单一同位素质量: 281.02753311
• SMILES: c1(ccc2c(c1)c(cc(n2)C(F)(F)F)O)C(F)(F)F
• Canonical SMILES: Oc1cc(nc2c1cc(cc2)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C11H5F6NO/c12-10(13,14)5-1-2-7-6(3-5)8(19)4-9(18-7)11(15,16)17/h1-4H,(H,18,19)
• InChIKey: AOGNHURBEDTPIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-bis(trifluoromethyl)quinolin-4-ol
• IUPAC传统名: 2,6-bis(trifluoromethyl)quinolin-4-ol
• 别名: 2,6-di(trifluoromethyl)quinolin-4-ol; 2,6-Bis(trifluoromethyl)quinolin-4-ol; 2,6-Bis(trifluoromethyl)-4-hydroxyquinoline 97%; 2,6-Bis(trifluoromethyl)-4-hydroxyquinoline

登记号

• CAS号: 35877-04-4
• MDL号: MFCD00276581
• PubChem SID: 160972827
• PubChem CID: 2736155

理论计算性质

• Acid pKa: 9.525449
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9688404
• LogD (pH = 7.4): 3.9657025
• Log P: 3.9688823
• 摩尔折射率: 53.5356 cm^3
• 极化性: 20.110498 Å^3
• 极化表面积: 33.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 280-290°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: 97%