3-[2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid

• ChemBase编号: 255032
• 分子式: C11H7F3N2O2
• 平均质量: 256.1806896
• 单一同位素质量: 256.04596213
• SMILES: c1(cc(n[nH]1)c1c(C(F)(F)F)cccc1)C(=O)O
• Canonical SMILES: OC(=O)c1[nH]nc(c1)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C11H7F3N2O2/c12-11(13,14)7-4-2-1-3-6(7)8-5-9(10(17)18)16-15-8/h1-5H,(H,15,16)(H,17,18)
• InChIKey: BBFVYPZHDREFSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid
• IUPAC传统名: 5-[2-(trifluoromethyl)phenyl]-2H-pyrazole-3-carboxylic acid
• 别名: 3-[2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid

登记号

• MDL号: MFCD05170027
• PubChem SID: 164310942
• PubChem CID: 4261452

理论计算性质

• Acid pKa: 3.4886985
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7606904
• LogD (pH = 7.4): -0.6133185
• Log P: 2.765938
• 摩尔折射率: 57.617 cm^3
• 极化性: 21.591364 Å^3
• 极化表面积: 65.98 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: 244 - 246°C
• 疏水性(logP): 3.55

产品相关信息

• 纯度: 95%