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

• ChemBase ID: 812146
• Molecular Formular: C12H8BrNO
• Molecular Mass: 262.10202
• Monoisotopic Mass: 260.97892588
• SMILES: n1cc(ccc1c1cc(ccc1)Br)C=O
• Canonical SMILES: O=Cc1ccc(nc1)c1cccc(c1)Br
• InChI: InChI=1S/C12H8BrNO/c13-11-3-1-2-10(6-11)12-5-4-9(8-15)7-14-12/h1-8H
• InChIKey: VWFWEWPZSKPQSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2677822
• LogD (pH = 7.4): 3.2698772
• Log P: 3.2699041
• Molar Refractivity: 62.8721 cm^3
• Polarizability: 24.952278 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%