6-hydroxy-4-(trifluoromethyl)pyridine-3-carboxylic acid

• ChemBase编号: 14994
• 分子式: C7H4F3NO3
• 平均质量: 207.1067696
• 单一同位素质量: 207.01432765
• SMILES: C(=O)(c1c(cc(nc1)O)C(F)(F)F)O
• Canonical SMILES: Oc1ncc(c(c1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C7H4F3NO3/c8-7(9,10)4-1-5(12)11-2-3(4)6(13)14/h1-2H,(H,11,12)(H,13,14)
• InChIKey: WCUKVMMGYGOCGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-4-(trifluoromethyl)pyridine-3-carboxylic acid
• IUPAC传统名: 6-hydroxy-4-(trifluoromethyl)pyridine-3-carboxylic acid
• 别名: 6-Hydroxy-4-(trifluoromethyl)nicotinic acid; 5-Carboxy-2-hydroxy-4-(trifluoromethyl)pyridine; 6-Hydroxy-4-(trifluoromethyl)pyridine-3-carboxylic acid

登记号

• CAS号: 849020-87-7
• MDL号: MFCD06245493
• PubChem SID: 160978301
• PubChem CID: 2782930

理论计算性质

• Acid pKa: 3.655141
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.26113617
• LogD (pH = 7.4): -1.7415116
• Log P: 1.581897
• 摩尔折射率: 39.4254 cm^3
• 极化性: 14.035046 Å^3
• 极化表面积: 70.42 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: 302-305°C(dec); 302-305(dec.)°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: 98%