ethyl 5-(2-bromoacetyl)-1,2-oxazole-3-carboxylate

• ChemBase编号: 54112
• 分子式: C8H8BrNO4
• 平均质量: 262.05742
• 单一同位素质量: 260.96366974
• SMILES: o1c(cc(C(=O)OCC)n1)C(=O)CBr
• Canonical SMILES: CCOC(=O)c1noc(c1)C(=O)CBr
• InChI: InChI=1S/C8H8BrNO4/c1-2-13-8(12)5-3-7(14-10-5)6(11)4-9/h3H,2,4H2,1H3
• InChIKey: GUYZRQOTADGHII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(2-bromoacetyl)-1,2-oxazole-3-carboxylate
• IUPAC传统名: ethyl 5-(2-bromoacetyl)-1,2-oxazole-3-carboxylate
• 别名: Ethyl 5-(2-bromoacetyl)isoxazole-3-carboxylate; Ethyl 5-(bromoacetyl)-1,2-oxazole-3-carboxylate; 5-(Bromoacetyl)-3-(ethoxycarbonyl)isoxazole; Ethyl 5-(bromoacetyl)isoxazole-3-carboxylate

登记号

• CAS号: 104776-74-1
• MDL号: MFCD00173773
• PubChem SID: 162058875
• PubChem CID: 2736373

理论计算性质

• Acid pKa: 12.700818
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0844141
• LogD (pH = 7.4): 1.084412
• Log P: 1.0844141
• 摩尔折射率: 51.9189 cm^3
• 极化性: 19.472698 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

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+%; 97%