3-[(4-fluorophenyl)methoxy]-4-methoxybenzaldehyde

• ChemBase ID: 17822
• Molecular Formular: C15H13FO3
• Molecular Mass: 260.2603232
• Monoisotopic Mass: 260.0848725
• SMILES: c1(OCc2ccc(F)cc2)c(ccc(c1)C=O)OC
• Canonical SMILES: COc1ccc(cc1OCc1ccc(cc1)F)C=O
• InChI: InChI=1S/C15H13FO3/c1-18-14-7-4-12(9-17)8-15(14)19-10-11-2-5-13(16)6-3-11/h2-9H,10H2,1H3
• InChIKey: DMEKMTVBQWKBHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-fluorophenyl)methoxy]-4-methoxybenzaldehyde
• IUPAC Traditional name: 3-[(4-fluorophenyl)methoxy]-4-methoxybenzaldehyde
• Synonyms: 3-(4-Fluoro-benzyloxy)-4-methoxy-benzaldehyde; 3-[(4-fluorobenzyl)oxy]-4-methoxybenzaldehyde

Database IDs

• CAS Number: 351066-28-9
• MDL Number: MFCD02153002
• PubChem SID: 160981129
• PubChem CID: 573045

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2375808
• LogD (pH = 7.4): 3.2375808
• Log P: 3.2375808
• Molar Refractivity: 70.3974 cm^3
• Polarizability: 26.517883 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false