2-(4-chlorophenyl)benzaldehyde

• ChemBase ID: 91581
• Molecular Formular: C13H9ClO
• Molecular Mass: 216.66296
• Monoisotopic Mass: 216.03419259
• SMILES: O=Cc1c(cccc1)c1ccc(cc1)Cl
• Canonical SMILES: O=Cc1ccccc1c1ccc(cc1)Cl
• InChI: InChI=1S/C13H9ClO/c14-12-7-5-10(6-8-12)13-4-2-1-3-11(13)9-15/h1-9H
• InChIKey: IRBHAVWDSJLCAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)benzaldehyde
• IUPAC Traditional name: 2-(4-chlorophenyl)benzaldehyde
• Synonyms: 4'-Chloro-[1,1'-biphenyl]-2-carboxaldehyde

Database IDs

• CAS Number: 153850-83-0
• MDL Number: MFCD03424629
• PubChem SID: 162078280
• PubChem CID: 1393689

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: 25.06457 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant