5-(difluoromethyl)-3-methyl-1,2-oxazole-4-carboxylic acid

• ChemBase编号: 282908
• 分子式: C6H5F2NO3
• 平均质量: 177.1056064
• 单一同位素质量: 177.02374947
• SMILES: c1(c(c(no1)C)C(=O)O)C(F)F
• Canonical SMILES: FC(c1onc(c1C(=O)O)C)F
• InChI: InChI=1S/C6H5F2NO3/c1-2-3(6(10)11)4(5(7)8)12-9-2/h5H,1H3,(H,10,11)
• InChIKey: SZTOBRVCMIZRKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(difluoromethyl)-3-methyl-1,2-oxazole-4-carboxylic acid
• IUPAC传统名: 5-(difluoromethyl)-3-methyl-1,2-oxazole-4-carboxylic acid
• 别名: 5-(difluoromethyl)-3-methyl-1,2-oxazole-4-carboxylic acid

登记号

• MDL号: MFCD09859239
• PubChem SID: 180668439
• PubChem CID: 25248299

理论计算性质

• Acid pKa: 3.84519
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.222764
• LogD (pH = 7.4): -2.8052285
• Log P: 0.4358334
• 摩尔折射率: 34.3092 cm^3
• 极化性: 12.258789 Å^3
• 极化表面积: 63.33 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: 134 - 136°C
• 疏水性(logP): 0.211

产品相关信息

• 纯度: 95%