4-(4-chlorophenyl)benzaldehyde

• ChemBase ID: 91583
• Molecular Formular: C13H9ClO
• Molecular Mass: 216.66296
• Monoisotopic Mass: 216.03419259
• SMILES: O=Cc1ccc(cc1)c1ccc(cc1)Cl
• Canonical SMILES: O=Cc1ccc(cc1)c1ccc(cc1)Cl
• InChI: InChI=1S/C13H9ClO/c14-13-7-5-12(6-8-13)11-3-1-10(9-15)2-4-11/h1-9H
• InChIKey: UXCMNUUPBMYDLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 80565-30-6
• MDL Number: MFCD01631911
• PubChem SID: 162078282
• PubChem CID: 592570

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: 25.060915 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.385

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 97%