4-[(3-fluorophenyl)methoxy]benzaldehyde

• ChemBase ID: 16796
• Molecular Formular: C14H11FO2
• Molecular Mass: 230.2343432
• Monoisotopic Mass: 230.07430781
• SMILES: O=Cc1ccc(OCc2cc(F)ccc2)cc1
• Canonical SMILES: O=Cc1ccc(cc1)OCc1cccc(c1)F
• InChI: InChI=1S/C14H11FO2/c15-13-3-1-2-12(8-13)10-17-14-6-4-11(9-16)5-7-14/h1-9H,10H2
• InChIKey: DNKSIIHRKWTIRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 66742-57-2
• MDL Number: MFCD02605317
• PubChem SID: 160980103
• PubChem CID: 880119

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: 23.982143 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 47°C
• Hydrophobicity(logP): 3.69

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%