ethyl 4-(4-fluorobenzoyl)-1,2-oxazole-3-carboxylate

• ChemBase编号: 41309
• 分子式: C13H10FNO4
• 平均质量: 263.2212032
• 单一同位素质量: 263.05938603
• SMILES: c1(c(noc1)C(=O)OCC)C(=O)c1ccc(cc1)F
• Canonical SMILES: CCOC(=O)c1nocc1C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C13H10FNO4/c1-2-18-13(17)11-10(7-19-15-11)12(16)8-3-5-9(14)6-4-8/h3-7H,2H2,1H3
• InChIKey: FOFGUQZRRHLZGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(4-fluorobenzoyl)-1,2-oxazole-3-carboxylate
• IUPAC传统名: ethyl 4-(4-fluorobenzoyl)-1,2-oxazole-3-carboxylate
• 别名: Ethyl 4-(4-fluorobenzoyl)isoxazole-3-carboxylate; Ethyl 4-(4-fluorobenzoyl)-3-isoxazolecarboxylate

登记号

• MDL号: MFCD00664758
• PubChem SID: 162046072
• PubChem CID: 2774373

理论计算性质

• Acid pKa: 19.481476
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4859815
• LogD (pH = 7.4): 2.4859815
• Log P: 2.4859815
• 摩尔折射率: 64.6938 cm^3
• 极化性: 24.046227 Å^3
• 极化表面积: 69.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 73 - 75 °C; 73-75°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%