4-(6-bromopyridin-2-yl)benzaldehyde

• ChemBase ID: 66439
• Molecular Formular: C12H8BrNO
• Molecular Mass: 262.10202
• Monoisotopic Mass: 260.97892588
• SMILES: C(=O)c1ccc(cc1)c1cccc(n1)Br
• Canonical SMILES: O=Cc1ccc(cc1)c1cccc(n1)Br
• InChI: InChI=1S/C12H8BrNO/c13-12-3-1-2-11(14-12)10-6-4-9(8-15)5-7-10/h1-8H
• InChIKey: QQZYUWKHZMRZRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-bromopyridin-2-yl)benzaldehyde
• IUPAC Traditional name: 4-(6-bromopyridin-2-yl)benzaldehyde
• Synonyms: 4-(6-Bromopyridin-2-yl)benzaldehyde

Database IDs

• CAS Number: 588727-65-5
• MDL Number: MFCD05864828
• PubChem SID: 162032177
• PubChem CID: 11076239

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4754193
• LogD (pH = 7.4): 3.475426
• Log P: 3.475426
• Molar Refractivity: 63.7143 cm^3
• Polarizability: 25.007273 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%