3-(2-chlorophenyl)benzaldehyde

• ChemBase ID: 91569
• Molecular Formular: C13H9ClO
• Molecular Mass: 216.66296
• Monoisotopic Mass: 216.03419259
• SMILES: Clc1c(cccc1)c1cc(ccc1)C=O
• Canonical SMILES: O=Cc1cccc(c1)c1ccccc1Cl
• InChI: InChI=1S/C13H9ClO/c14-13-7-2-1-6-12(13)11-5-3-4-10(8-11)9-15/h1-9H
• InChIKey: BLNRHBKEFUOWHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)benzaldehyde
• IUPAC Traditional name: 3-(2-chlorophenyl)benzaldehyde
• Synonyms: 2'-Chloro-[1,1'-biphenyl]-3-carboxaldehyde

Database IDs

• MDL Number: MFCD04039057
• PubChem SID: 162078268
• PubChem CID: 1393666

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: 25.071018 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant