3-ethoxy-4-[(4-fluorophenyl)methoxy]benzaldehyde

• ChemBase ID: 26087
• Molecular Formular: C16H15FO3
• Molecular Mass: 274.2869032
• Monoisotopic Mass: 274.10052256
• SMILES: c1(c(OCc2ccc(F)cc2)ccc(c1)C=O)OCC
• Canonical SMILES: CCOc1cc(C=O)ccc1OCc1ccc(cc1)F
• InChI: InChI=1S/C16H15FO3/c1-2-19-16-9-13(10-18)5-8-15(16)20-11-12-3-6-14(17)7-4-12/h3-10H,2,11H2,1H3
• InChIKey: DEOVXAQBSWGQPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-4-[(4-fluorophenyl)methoxy]benzaldehyde
• IUPAC Traditional name: 3-ethoxy-4-[(4-fluorophenyl)methoxy]benzaldehyde
• Synonyms: 3-Ethoxy-4-[(4-fluorobenzyl)oxy]benzaldehyde

Database IDs

• CAS Number: 352455-50-6
• MDL Number: MFCD01590573
• PubChem SID: 160989394
• PubChem CID: 773416

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5943887
• LogD (pH = 7.4): 3.5943887
• Log P: 3.5943887
• Molar Refractivity: 75.146 cm^3
• Polarizability: 28.353333 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false