4-(3,5-dichlorophenyl)benzaldehyde

• ChemBase ID: 76173
• Molecular Formular: C13H8Cl2O
• Molecular Mass: 251.10802
• Monoisotopic Mass: 249.99522024
• SMILES: O=Cc1ccc(cc1)c1cc(cc(c1)Cl)Cl
• Canonical SMILES: O=Cc1ccc(cc1)c1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C13H8Cl2O/c14-12-5-11(6-13(15)7-12)10-3-1-9(8-16)2-4-10/h1-8H
• InChIKey: YEFGGURFOJFIMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dichlorophenyl)benzaldehyde
• IUPAC Traditional name: 4-(3,5-dichlorophenyl)benzaldehyde
• Synonyms: 4-(3,5-dichlorophenyl)benzaldehyde

Database IDs

• MDL Number: MFCD01862518
• PubChem SID: 162041085
• PubChem CID: 2758154

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.541063
• LogD (pH = 7.4): 4.541063
• Log P: 4.541063
• Molar Refractivity: 67.3878 cm^3
• Polarizability: 26.895494 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true