2-(trifluoromethyl)-1H-imidazole-5-carboxylic acid

• ChemBase编号: 291716
• 分子式: C5H3F3N2O2
• 平均质量: 180.0847296
• 单一同位素质量: 180.01466201
• SMILES: O=C(c1cnc(C(F)(F)F)[nH]1)O
• Canonical SMILES: OC(=O)c1cnc([nH]1)C(F)(F)F
• InChI: InChI=1S/C5H3F3N2O2/c6-5(7,8)4-9-1-2(10-4)3(11)12/h1H,(H,9,10)(H,11,12)
• InChIKey: DQPSZGHYQKCZEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(trifluoromethyl)-1H-imidazole-5-carboxylic acid; 2-(trifluoromethyl)-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 2-(trifluoromethyl)-3H-imidazole-4-carboxylic acid; 2-(trifluoromethyl)-1H-imidazole-4-carboxylic acid
• 别名: 2-(Trifluoromethyl)-1H-imidazole-5-carboxylic acid; 2-trifluoromethylimidazole-4-carboxylic acid

登记号

• CAS号: 78016-98-5
• MDL号: MFCD10696306
• PubChem SID: 180677247
• PubChem CID: 12699991

理论计算性质

• Acid pKa: 3.5234256
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2793083
• LogD (pH = 7.4): -2.044878
• Log P: 0.49377072
• 摩尔折射率: 31.5974 cm^3
• 极化性: 11.275575 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%; 97%; 98%