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

• ChemBase编号: 282911
• 分子式: C6H2F5NO3
• 平均质量: 231.076996
• 单一同位素质量: 230.99548403
• SMILES: c1(c(noc1C(F)F)C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1c(onc1C(F)(F)F)C(F)F
• InChI: InChI=1S/C6H2F5NO3/c7-4(8)2-1(5(13)14)3(12-15-2)6(9,10)11/h4H,(H,13,14)
• InChIKey: RTZYVKPIMYRKID-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD22392250
• PubChem SID: 180668442
• PubChem CID: 71874108

理论计算性质

• Acid pKa: 3.933834
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.0049391394
• LogD (pH = 7.4): -1.6276208
• Log P: 1.5681621
• 摩尔折射率: 35.3194 cm^3
• 极化性: 12.474664 Å^3
• 极化表面积: 63.33 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): 0.443

产品相关信息

• 纯度: 95%