methyl 5-methyl-1,2-oxazole-3-carboxylate

• ChemBase编号: 80569
• 分子式: C6H7NO3
• 平均质量: 141.12468
• 单一同位素质量: 141.04259309
• SMILES: n1c(cc(o1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1noc(c1)C
• InChI: InChI=1S/C6H7NO3/c1-4-3-5(7-10-4)6(8)9-2/h3H,1-2H3
• InChIKey: MVHHQOCEOUNTID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-methyl-1,2-oxazole-3-carboxylate
• IUPAC传统名: methyl 5-methyl-1,2-oxazole-3-carboxylate
• 别名: 5-甲基异唑-3-羧酸甲酯; Methyl 5-methylisoxazole-3-carboxylate; methyl 5-methyl-3-isoxazolecarboxylate; 5-Methylisoxazole-3-carboxylic acid methyl ester; Methyl 5-methylisoxazole-3-carboxylate; methyl 5-methyl-1,2-oxazole-3-carboxylate

登记号

• CAS号: 19788-35-3
• EC号: 243-311-9
• MDL号: MFCD00015895
• Beilstein号: 115704
• PubChem SID: 162067689
• PubChem CID: 88245

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.92667985
• LogD (pH = 7.4): 0.92667985
• Log P: 0.7266798
• 摩尔折射率: 34.303 cm^3
• 极化性: 12.632581 Å^3
• 极化表面积: 52.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 90 - 92°C; 91-92°C; 91-92°C
• 沸点: 125°C/11mm
• 疏水性(logP): 0.641

安全信息

• 保存注意事项: Irritant
• TSCA收录: 否

产品相关信息

• 纯度: 95%; 97%; 98%