4-(5-bromopyridin-2-yl)benzaldehyde

• ChemBase ID: 797406
• Molecular Formular: C12H8BrNO
• Molecular Mass: 262.10202
• Monoisotopic Mass: 260.97892588
• SMILES: c1(ccc(cc1)c1ncc(cc1)Br)C=O
• Canonical SMILES: O=Cc1ccc(cc1)c1ccc(cn1)Br
• InChI: InChI=1S/C12H8BrNO/c13-11-5-6-12(14-7-11)10-3-1-9(8-15)2-4-10/h1-8H
• InChIKey: HCDXYVUTWWHVKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-bromopyridin-2-yl)benzaldehyde
• IUPAC Traditional name: 4-(5-bromopyridin-2-yl)benzaldehyde
• Synonyms: 4-(5-BroMopyridin-2-yl)benzaldehyde

Database IDs

• CAS Number: 910547-57-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.269379
• LogD (pH = 7.4): 3.2698975
• Log P: 3.2699041
• Molar Refractivity: 62.8721 cm^3
• Polarizability: 24.954674 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%