4-hydroxy-6-(trifluoromethoxy)quinoline-3-carboxylic acid

• ChemBase编号: 6734
• 分子式: C11H6F3NO4
• 平均质量: 273.1648496
• 单一同位素质量: 273.02489234
• SMILES: c1(ccc2c(c1)c(c(cn2)C(=O)O)O)OC(F)(F)F
• Canonical SMILES: OC(=O)c1cnc2c(c1O)cc(cc2)OC(F)(F)F
• InChI: InChI=1S/C11H6F3NO4/c12-11(13,14)19-5-1-2-8-6(3-5)9(16)7(4-15-8)10(17)18/h1-4H,(H,15,16)(H,17,18)
• InChIKey: GSUDZUNGTZIKPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-6-(trifluoromethoxy)quinoline-3-carboxylic acid
• IUPAC传统名: 4-hydroxy-6-(trifluoromethoxy)quinoline-3-carboxylic acid
• 别名: 4-Hydroxy-6-(trifluoromethoxy)quinoline-3-carboxylic acid; 4-Hydroxy-6-(trifluoromethoxy)quinoline-3-carboxylic acid, tech

登记号

• CAS号: 175203-86-8
• MDL号: MFCD00219848
• PubChem SID: 160970041
• PubChem CID: 2775105

理论计算性质

• Acid pKa: 3.675321
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5641224
• LogD (pH = 7.4): 0.18818587
• Log P: 3.5660295
• 摩尔折射率: 52.2867 cm^3
• 极化性: 21.88753 Å^3
• 极化表面积: 79.65 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: 245°C

安全信息

• 保存注意事项: Irritant
• TSCA收录: false

产品相关信息

• 纯度: 97%