3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxybenzaldehyde

• ChemBase编号: 311542
• 分子式: C15H12BrFO3
• 平均质量: 339.1563832
• 单一同位素质量: 337.99538446
• SMILES: c1(c(cc(cc1OC)C=O)Br)OCc1cc(F)ccc1
• Canonical SMILES: O=Cc1cc(Br)c(c(c1)OC)OCc1cccc(c1)F
• InChI: InChI=1S/C15H12BrFO3/c1-19-14-7-11(8-18)6-13(16)15(14)20-9-10-3-2-4-12(17)5-10/h2-8H,9H2,1H3
• InChIKey: CVAFHPYMNFZJAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxybenzaldehyde
• IUPAC传统名: 3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxybenzaldehyde
• 别名: 3-bromo-4-[(3-fluorobenzyl)oxy]-5-methoxybenzaldehyde

登记号

• CAS号: 346459-51-6
• MDL号: MFCD01990233

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0063334
• LogD (pH = 7.4): 4.0063334
• Log P: 4.0063334
• 摩尔折射率: 78.0202 cm^3
• 极化性: 29.403229 Å^3
• 极化表面积: 35.53 Å^2