methyl 5-(4-fluorophenyl)-1,3-oxazole-4-carboxylate

• ChemBase编号: 100163
• 分子式: C11H8FNO3
• 平均质量: 221.1845232
• 单一同位素质量: 221.04882134
• SMILES: n1coc(c1C(=O)OC)c1ccc(cc1)F
• Canonical SMILES: COC(=O)c1ncoc1c1ccc(cc1)F
• InChI: InChI=1S/C11H8FNO3/c1-15-11(14)9-10(16-6-13-9)7-2-4-8(12)5-3-7/h2-6H,1H3
• InChIKey: YQPWNMIICDXUAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(4-fluorophenyl)-1,3-oxazole-4-carboxylate
• IUPAC传统名: methyl 5-(4-fluorophenyl)-1,3-oxazole-4-carboxylate
• 别名: 5-(4-Fluorophenyl)-4-(methoxycarbonyl)-1,3-oxazole; 1-Fluoro-4-[4-(methoxycarbonyl)-1,3-oxazol-5-yl]benzene; Methyl 5-(4-fluorophenyl)-1,3-oxazole-4-carboxylate; Methyl 5-(4-fluorophenyl)oxazole-4-carboxylate

登记号

• CAS号: 89204-90-0
• MDL号: MFCD09800994
• PubChem SID: 162086611
• PubChem CID: 13290633

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0143929
• LogD (pH = 7.4): 2.0143929
• Log P: 1.8143929
• 摩尔折射率: 53.6508 cm^3
• 极化性: 21.396746 Å^3
• 极化表面积: 52.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant

产品相关信息

• 纯度: 95+%