4-hydroxy-1-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 234184
• 分子式: C11H7F3N2O3
• 平均质量: 272.1800896
• 单一同位素质量: 272.04087675
• SMILES: n1(nc(c(c1)O)C(=O)O)c1c(C(F)(F)F)cccc1
• Canonical SMILES: OC(=O)c1nn(cc1O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C11H7F3N2O3/c12-11(13,14)6-3-1-2-4-7(6)16-5-8(17)9(15-16)10(18)19/h1-5,17H,(H,18,19)
• InChIKey: ZZKLUQPKTQBWJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid
• 别名: 4-hydroxy-1-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxylic acid

登记号

• MDL号: MFCD06336108
• PubChem SID: 164290094
• PubChem CID: 2118127

理论计算性质

• Acid pKa: 2.8423805
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.72286737
• LogD (pH = 7.4): -0.16459781
• Log P: 3.3267808
• 摩尔折射率: 59.2585 cm^3
• 极化性: 21.69854 Å^3
• 极化表面积: 75.35 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: 161 - 163°C
• 疏水性(logP): 3.68

产品相关信息

• 纯度: 95%