4-(4-bromophenyl)benzaldehyde

• ChemBase ID: 89596
• Molecular Formular: C13H9BrO
• Molecular Mass: 261.11396
• Monoisotopic Mass: 259.98367691
• SMILES: O=Cc1ccc(cc1)c1ccc(cc1)Br
• Canonical SMILES: O=Cc1ccc(cc1)c1ccc(cc1)Br
• InChI: InChI=1S/C13H9BrO/c14-13-7-5-12(6-8-13)11-3-1-10(9-15)2-4-11/h1-9H
• InChIKey: AZDGDDGUHUQQMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromophenyl)benzaldehyde
• IUPAC Traditional name: 4-(4-bromophenyl)benzaldehyde
• Synonyms: 4'-Bromo-4-formylbiphenyl; 4-(4-Bromophenyl)benzaldehyde; 4'-Bromo-[1,1'-biphenyl]-4-carboxaldehyde

Database IDs

• CAS Number: 50670-58-1
• PubChem SID: 162076469
• PubChem CID: 1392819

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.101726
• LogD (pH = 7.4): 4.101726
• Log P: 4.101726
• Molar Refractivity: 65.401 cm^3
• Polarizability: 25.817476 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Light Sensitive/Store under Argon