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

• ChemBase编号: 101557
• 分子式: C11H8F3N3O2
• 平均质量: 271.1953296
• 单一同位素质量: 271.05686117
• SMILES: c1(nnn(c1C)c1cc(C(F)(F)F)ccc1)C(=O)O
• Canonical SMILES: OC(=O)c1nnn(c1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C11H8F3N3O2/c1-6-9(10(18)19)15-16-17(6)8-4-2-3-7(5-8)11(12,13)14/h2-5H,1H3,(H,18,19)
• InChIKey: IRJLZHQBWAUKGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-[3-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 5-methyl-1-[3-(trifluoromethyl)phenyl]-1,2,3-triazole-4-carboxylic acid
• 别名: 5-methyl-1-[3-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxylic acid

登记号

• CAS号: 499771-21-0
• MDL号: MFCD00052208
• PubChem SID: 162089159
• PubChem CID: 2804089

理论计算性质

• Acid pKa: 2.8477116
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19935708
• LogD (pH = 7.4): -0.69113326
• Log P: 2.7990315
• 摩尔折射率: 60.7843 cm^3
• 极化性: 21.938265 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

理化性质

• 疏水性(logP): 2.808

产品相关信息

• 纯度: 95%; 97%