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

• ChemBase ID: 42880
• Molecular Formular: C14H10F2O2
• Molecular Mass: 248.2248064
• Monoisotopic Mass: 248.064886
• SMILES: c1(c(ccc(c1)COc1ccc(C=O)cc1)F)F
• Canonical SMILES: O=Cc1ccc(cc1)OCc1ccc(c(c1)F)F
• InChI: InChI=1S/C14H10F2O2/c15-13-6-3-11(7-14(13)16)9-18-12-4-1-10(8-17)2-5-12/h1-8H,9H2
• InChIKey: ZTEWSBQTOYYFFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3,4-difluorophenyl)methoxy]benzaldehyde
• IUPAC Traditional name: 4-[(3,4-difluorophenyl)methoxy]benzaldehyde
• Synonyms: 4-[(3,4-Difluorobenzyl)oxy]benzenecarbaldehyde

Database IDs

• MDL Number: MFCD09972208
• PubChem SID: 162047643
• PubChem CID: 25918937

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: 23.697563 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90 °C; 88-90°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%