4-(2-chlorophenyl)benzaldehyde

• ChemBase ID: 91570
• Molecular Formular: C13H9ClO
• Molecular Mass: 216.66296
• Monoisotopic Mass: 216.03419259
• SMILES: Clc1c(cccc1)c1ccc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(cc1)c1ccccc1Cl
• InChI: InChI=1S/C13H9ClO/c14-13-4-2-1-3-12(13)11-7-5-10(9-15)6-8-11/h1-9H
• InChIKey: PGMYZSDMJRFWKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 39802-78-3
• MDL Number: MFCD01631914
• PubChem SID: 162078269
• PubChem CID: 1394400

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: 25.071815 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 97%