3-ethoxy-4-[(2-fluorophenyl)methoxy]benzaldehyde

• ChemBase ID: 14128
• Molecular Formular: C16H15FO3
• Molecular Mass: 274.2869032
• Monoisotopic Mass: 274.10052256
• SMILES: c1(c(OCc2c(F)cccc2)ccc(c1)C=O)OCC
• Canonical SMILES: CCOc1cc(C=O)ccc1OCc1ccccc1F
• InChI: InChI=1S/C16H15FO3/c1-2-19-16-9-12(10-18)7-8-15(16)20-11-13-5-3-4-6-14(13)17/h3-10H,2,11H2,1H3
• InChIKey: FTJDNMALMIFLKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-4-[(2-fluorophenyl)methoxy]benzaldehyde
• IUPAC Traditional name: 3-ethoxy-4-[(2-fluorophenyl)methoxy]benzaldehyde
• Synonyms: 3-ethoxy-4-[(2-fluorobenzyl)oxy]benzaldehyde; 3-Ethoxy-4-(2-fluoro-benzyloxy)-benzaldehyde

Database IDs

• CAS Number: 423724-00-9
• MDL Number: MFCD01590572
• PubChem SID: 160977435
• PubChem CID: 735470

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: 28.353134 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