methyl 3-(4-bromophenyl)-1,2-oxazole-4-carboxylate

• ChemBase编号: 311209
• 分子式: C11H8BrNO3
• 平均质量: 282.09012
• 单一同位素质量: 280.96875512
• SMILES: c1(c(noc1)c1ccc(cc1)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1conc1c1ccc(cc1)Br
• InChI: InChI=1S/C11H8BrNO3/c1-15-11(14)9-6-16-13-10(9)7-2-4-8(12)5-3-7/h2-6H,1H3
• InChIKey: RLINSIZRTAKPRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(4-bromophenyl)-1,2-oxazole-4-carboxylate
• IUPAC传统名: methyl 3-(4-bromophenyl)-1,2-oxazole-4-carboxylate
• 别名: methyl 3-(4-bromophenyl)isoxazole-4-carboxylate

登记号

• CAS号: 420805-61-4
• MDL号: MFCD01654962

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1430964
• LogD (pH = 7.4): 3.1430964
• Log P: 3.1430964
• 摩尔折射率: 61.9123 cm^3
• 极化性: 24.518154 Å^3
• 极化表面积: 52.33 Å^2