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

• ChemBase编号: 246553
• 分子式: C10H5BrF3N3O2
• 平均质量: 336.0648096
• 单一同位素质量: 334.95172308
• SMILES: n1(nnc(c1)C(=O)O)c1c(C(F)(F)F)cc(cc1)Br
• Canonical SMILES: Brc1ccc(c(c1)C(F)(F)F)n1nnc(c1)C(=O)O
• InChI: InChI=1S/C10H5BrF3N3O2/c11-5-1-2-8(6(3-5)10(12,13)14)17-4-7(9(18)19)15-16-17/h1-4H,(H,18,19)
• InChIKey: GQXSTESNVVWXOZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD12536527
• PubChem SID: 164302463
• PubChem CID: 54918713

理论计算性质

• Acid pKa: 3.0163858
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9204957
• LogD (pH = 7.4): -0.10440601
• Log P: 3.3682227
• 摩尔折射率: 63.2574 cm^3
• 极化性: 23.36895 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

• 熔点: 139 - 141°C
• 疏水性(logP): 3.709

产品相关信息

• 纯度: 95%