4-[(2,6-difluorophenyl)methoxy]benzaldehyde

• ChemBase ID: 812864
• Molecular Formular: C14H10F2O2
• Molecular Mass: 248.2248064
• Monoisotopic Mass: 248.064886
• SMILES: c1(ccc(cc1)OCc1c(cccc1F)F)C=O
• Canonical SMILES: O=Cc1ccc(cc1)OCc1c(F)cccc1F
• InChI: InChI=1S/C14H10F2O2/c15-13-2-1-3-14(16)12(13)9-18-11-6-4-10(8-17)5-7-11/h1-8H,9H2
• InChIKey: PMCRPRRSOVNCSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2,6-difluorophenyl)methoxy]benzaldehyde
• IUPAC Traditional name: 4-[(2,6-difluorophenyl)methoxy]benzaldehyde
• Synonyms: 4-(2,6-DIFLUORO-BENZYLOXY)-BENZALDEHYDE

Database IDs

• CAS Number: 885269-73-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5379539
• LogD (pH = 7.4): 3.5379539
• Log P: 3.5379539
• Molar Refractivity: 64.1506 cm^3
• Polarizability: 23.699276 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%