3-(3-fluorophenyl)benzaldehyde

• ChemBase ID: 17242
• Molecular Formular: C13H9FO
• Molecular Mass: 200.2083632
• Monoisotopic Mass: 200.06374313
• SMILES: c1(c2cc(ccc2)F)cc(ccc1)C=O
• Canonical SMILES: O=Cc1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C13H9FO/c14-13-6-2-5-12(8-13)11-4-1-3-10(7-11)9-15/h1-9H
• InChIKey: JKHXPCVGTFXSES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 400750-09-6
• MDL Number: MFCD03424620
• PubChem SID: 160980549
• PubChem CID: 1393994

CALCULATED PROPERTIES

• 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
• Polarizability: 22.832315 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false