4-[(2-fluorophenyl)methoxy]benzaldehyde

• ChemBase ID: 71456
• Molecular Formular: C14H11FO2
• Molecular Mass: 230.2343432
• Monoisotopic Mass: 230.07430781
• SMILES: c1(c(F)cccc1)COc1ccc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(cc1)OCc1ccccc1F
• InChI: InChI=1S/C14H11FO2/c15-14-4-2-1-3-12(14)10-17-13-7-5-11(9-16)6-8-13/h1-9H,10H2
• InChIKey: HSFLULIGUCYNMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-fluorophenyl)methoxy]benzaldehyde
• IUPAC Traditional name: 4-[(2-fluorophenyl)methoxy]benzaldehyde
• Synonyms: 4-[(2-Fluorobenzyl)oxy]benzaldehyde

Database IDs

• CAS Number: 70627-20-2
• MDL Number: MFCD01590568
• PubChem SID: 162037045
• PubChem CID: 702717

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.395252
• LogD (pH = 7.4): 3.395252
• Log P: 3.395252
• Molar Refractivity: 63.9342 cm^3
• Polarizability: 23.981962 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 3.69

Safety Information

• Storage Warning: IRRITANT; Irritant

Product Information

• Purity: 95%