1-phenyl-3,5-bis(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

• ChemBase编号: 282941
• 分子式: C12H6F6N2O2
• 平均质量: 324.1786592
• 单一同位素质量: 324.03334676
• SMILES: c1(c(c(nn1c1ccccc1)C(F)(F)F)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1c(n(nc1C(F)(F)F)c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C12H6F6N2O2/c13-11(14,15)8-7(10(21)22)9(12(16,17)18)20(19-8)6-4-2-1-3-5-6/h1-5H,(H,21,22)
• InChIKey: KECJVGYDHQSYFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-3,5-bis(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
• IUPAC传统名: 1-phenyl-3,5-bis(trifluoromethyl)pyrazole-4-carboxylic acid
• 别名: 1-phenyl-3,5-bis(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

登记号

• MDL号: MFCD21602449
• PubChem SID: 180668472
• PubChem CID: 72040568

理论计算性质

• Acid pKa: 3.1627138
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4659433
• LogD (pH = 7.4): 0.32641947
• Log P: 3.7781956
• 摩尔折射率: 63.1288 cm^3
• 极化性: 22.578667 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 156 - 158°C
• 疏水性(logP): 2.412

产品相关信息

• 纯度: 95%