methyl 5-(chloromethyl)-4,5-dihydro-1,2-oxazole-3-carboxylate

• ChemBase编号: 261462
• 分子式: C6H8ClNO3
• 平均质量: 177.58562
• 单一同位素质量: 177.0192708
• SMILES: C1(=NOC(C1)CCl)C(=O)OC
• Canonical SMILES: COC(=O)C1=NOC(C1)CCl
• InChI: InChI=1S/C6H8ClNO3/c1-10-6(9)5-2-4(3-7)11-8-5/h4H,2-3H2,1H3
• InChIKey: CCOQWOGKHSSSKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(chloromethyl)-4,5-dihydro-1,2-oxazole-3-carboxylate
• IUPAC传统名: methyl 5-(chloromethyl)-4,5-dihydro-1,2-oxazole-3-carboxylate
• 别名: methyl 5-(chloromethyl)-4,5-dihydro-1,2-oxazole-3-carboxylate

登记号

• MDL号: MFCD12912888
• PubChem SID: 164317372
• PubChem CID: 45791801

理论计算性质

• Acid pKa: 19.654139
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4951404
• LogD (pH = 7.4): 1.4951406
• Log P: 1.4951406
• 摩尔折射率: 38.2166 cm^3
• 极化性: 15.2576885 Å^3
• 极化表面积: 47.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.885

产品相关信息

• 纯度: 95%