4-(3-chlorophenyl)benzaldehyde

• ChemBase ID: 91573
• Molecular Formular: C13H9ClO
• Molecular Mass: 216.66296
• Monoisotopic Mass: 216.03419259
• SMILES: O=Cc1ccc(cc1)c1cccc(c1)Cl
• Canonical SMILES: O=Cc1ccc(cc1)c1cccc(c1)Cl
• InChI: InChI=1S/C13H9ClO/c14-13-3-1-2-12(8-13)11-6-4-10(9-15)5-7-11/h1-9H
• InChIKey: SQMLKQSDIZEGRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chlorophenyl)benzaldehyde
• IUPAC Traditional name: 4-(3-chlorophenyl)benzaldehyde
• Synonyms: 3'-Chloro-[1,1'-biphenyl]-4-carboxaldehyde

Database IDs

• CAS Number: 400744-49-2
• MDL Number: MFCD03424617
• PubChem SID: 162078272
• PubChem CID: 1392533

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9370182
• LogD (pH = 7.4): 3.9370182
• Log P: 3.9370182
• Molar Refractivity: 62.583 cm^3
• Polarizability: 25.062737 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant