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

• ChemBase编号: 33854
• 分子式: C12H9F2NO4
• 平均质量: 269.2009664
• 单一同位素质量: 269.04996421
• SMILES: c1(c(c(on1)C)COc1c(cc(cc1)F)F)C(=O)O
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1c(C)onc1C(=O)O
• InChI: InChI=1S/C12H9F2NO4/c1-6-8(11(12(16)17)15-19-6)5-18-10-3-2-7(13)4-9(10)14/h2-4H,5H2,1H3,(H,16,17)
• InChIKey: IVMJVAIGXCSTDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-difluorophenoxymethyl)-5-methyl-1,2-oxazole-3-carboxylic acid
• IUPAC传统名: 4-(2,4-difluorophenoxymethyl)-5-methyl-1,2-oxazole-3-carboxylic acid
• 别名: 4-[(2,4-Difluorophenoxy)methyl]-5-methylisoxazole-3-carboxylic acid

登记号

• MDL号: MFCD06805579
• PubChem SID: 160997161
• PubChem CID: 19623167

理论计算性质

• Acid pKa: 3.8695555
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.79793876
• LogD (pH = 7.4): -0.7960626
• Log P: 2.4329915
• 摩尔折射率: 61.0425 cm^3
• 极化性: 22.21033 Å^3
• 极化表面积: 72.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false