3-(2-fluorophenyl)benzaldehyde

• ChemBase ID: 93919
• Molecular Formular: C13H9FO
• Molecular Mass: 200.2083632
• Monoisotopic Mass: 200.06374313
• SMILES: Fc1c(cccc1)c1cc(ccc1)C=O
• Canonical SMILES: O=Cc1cccc(c1)c1ccccc1F
• InChI: InChI=1S/C13H9FO/c14-13-7-2-1-6-12(13)11-5-3-4-10(8-11)9-15/h1-9H
• InChIKey: JEZDTHCXEQVVLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenyl)benzaldehyde
• IUPAC Traditional name: 3-(2-fluorophenyl)benzaldehyde
• Synonyms: 2'-Fluoro-[1,1'-biphenyl]-3-carboxaldehyde; 3-(2-fluorophenyl)benzaldehyde

Database IDs

• MDL Number: MFCD03424637
• PubChem SID: 162080574
• PubChem CID: 2782682

CALCULATED PROPERTIES

• Polarizability: 22.83658 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4756753
• LogD (pH = 7.4): 3.4756753
• Log P: 3.4756753
• Molar Refractivity: 57.9946 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.551

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%