1-[4-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 803140
• 分子式: C10H6F3N3O2
• 平均质量: 257.1687496
• 单一同位素质量: 257.04121111
• SMILES: n1(nnc(c1)C(=O)O)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: OC(=O)c1nnn(c1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C10H6F3N3O2/c11-10(12,13)6-1-3-7(4-2-6)16-5-8(9(17)18)14-15-16/h1-5H,(H,17,18)
• InChIKey: RIDUQLXWDRPBHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 1-[4-(trifluoromethyl)phenyl]-1,2,3-triazole-4-carboxylic acid
• 别名: 1-[4-(TRIFLUOROMETHYL)PHENYL]-1H-1,2,3-TRIAZOLE-4-CARBOXYLIC ACID

理论计算性质

• Acid pKa: 3.0164394
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15179119
• LogD (pH = 7.4): -0.8731522
• Log P: 2.5994701
• 摩尔折射率: 55.6346 cm^3
• 极化性: 20.21515 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%