1-(4-chloro-2-fluorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 279454
• 分子式: C10H7ClFN3O2
• 平均质量: 255.6328832
• 单一同位素质量: 255.02108238
• SMILES: n1(nnc(c1C)C(=O)O)c1c(cc(cc1)Cl)F
• Canonical SMILES: Clc1ccc(c(c1)F)n1nnc(c1C)C(=O)O
• InChI: InChI=1S/C10H7ClFN3O2/c1-5-9(10(16)17)13-14-15(5)8-3-2-6(11)4-7(8)12/h2-4H,1H3,(H,16,17)
• InChIKey: WAMQATHIOSRXIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-2-fluorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 1-(4-chloro-2-fluorophenyl)-5-methyl-1,2,3-triazole-4-carboxylic acid
• 别名: 1-(4-chloro-2-fluorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid

登记号

• MDL号: MFCD11180781
• PubChem SID: 164335364
• PubChem CID: 43142065

理论计算性质

• Acid pKa: 2.8474023
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.06800267
• LogD (pH = 7.4): -0.8222599
• Log P: 2.6679296
• 摩尔折射率: 59.8318 cm^3
• 极化性: 22.346941 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 164 - 166°C
• 疏水性(logP): 2.652

产品相关信息

• 纯度: 95%