4-[(3,5-difluorophenyl)methoxy]benzaldehyde

• ChemBase编号: 96507
• 分子式: C14H10F2O2
• 平均质量: 248.2248064
• 单一同位素质量: 248.064886
• SMILES: O=Cc1ccc(cc1)OCc1cc(cc(c1)F)F
• Canonical SMILES: O=Cc1ccc(cc1)OCc1cc(F)cc(c1)F
• InChI: InChI=1S/C14H10F2O2/c15-12-5-11(6-13(16)7-12)9-18-14-3-1-10(8-17)2-4-14/h1-8H,9H2
• InChIKey: FPPHFHASSCUGJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-difluorophenyl)methoxy]benzaldehyde
• IUPAC传统名: 4-[(3,5-difluorophenyl)methoxy]benzaldehyde
• 别名: 4-[(3,5-difluorobenzyl)oxy]benzaldehyde

登记号

• MDL号: MFCD00278356
• PubChem SID: 162083156
• PubChem CID: 2781622

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5379539
• LogD (pH = 7.4): 3.5379539
• Log P: 3.5379539
• 摩尔折射率: 64.1506 cm^3
• 极化性: 23.699621 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true