6-(4-bromophenyl)pyridine-3-carbaldehyde

• ChemBase ID: 812147
• Molecular Formular: C12H8BrNO
• Molecular Mass: 262.10202
• Monoisotopic Mass: 260.97892588
• SMILES: n1cc(ccc1c1ccc(cc1)Br)C=O
• Canonical SMILES: O=Cc1ccc(nc1)c1ccc(cc1)Br
• InChI: InChI=1S/C12H8BrNO/c13-11-4-2-10(3-5-11)12-6-1-9(8-15)7-14-12/h1-8H
• InChIKey: DCKJFIPGNBMQKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-bromophenyl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 6-(4-bromophenyl)pyridine-3-carbaldehyde
• Synonyms: 6-(4-BROMO-PHENYL)-PYRIDINE-3-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.267564
• LogD (pH = 7.4): 3.2698746
• Log P: 3.2699041
• Molar Refractivity: 62.8721 cm^3
• Polarizability: 24.951483 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%