methyl 5-(4-formylphenoxymethyl)furan-2-carboxylate

• ChemBase编号: 311378
• 分子式: C14H12O5
• 平均质量: 260.24208
• 单一同位素质量: 260.06847348
• SMILES: c1(oc(cc1)COc1ccc(C=O)cc1)C(=O)OC
• Canonical SMILES: O=Cc1ccc(cc1)OCc1ccc(o1)C(=O)OC
• InChI: InChI=1S/C14H12O5/c1-17-14(16)13-7-6-12(19-13)9-18-11-4-2-10(8-15)3-5-11/h2-8H,9H2,1H3
• InChIKey: AYHOLHMSJNQTNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(4-formylphenoxymethyl)furan-2-carboxylate
• IUPAC传统名: methyl 5-(4-formylphenoxymethyl)furan-2-carboxylate
• 别名: methyl 5-[(4-formylphenoxy)methyl]-2-furoate

登记号

• CAS号: 332165-48-7
• MDL号: MFCD01893198

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2362747
• LogD (pH = 7.4): 2.2362747
• Log P: 2.2362747
• 摩尔折射率: 68.0115 cm^3
• 极化性: 25.674232 Å^3
• 极化表面积: 65.74 Å^2