2-[(3-fluorophenyl)methoxy]benzaldehyde

• ChemBase ID: 17038
• Molecular Formular: C14H11FO2
• Molecular Mass: 230.2343432
• Monoisotopic Mass: 230.07430781
• SMILES: c1(c(OCc2cc(F)ccc2)cccc1)C=O
• Canonical SMILES: O=Cc1ccccc1OCc1cccc(c1)F
• InChI: InChI=1S/C14H11FO2/c15-13-6-3-4-11(8-13)10-17-14-7-2-1-5-12(14)9-16/h1-9H,10H2
• InChIKey: BSAJRFAEOQFFKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-fluorophenyl)methoxy]benzaldehyde
• IUPAC Traditional name: 2-[(3-fluorophenyl)methoxy]benzaldehyde
• Synonyms: 2-(3-Fluoro-benzyloxy)-benzaldehyde

Database IDs

• MDL Number: MFCD01851285
• PubChem SID: 160980345
• PubChem CID: 882581

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: 23.98464 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false