2,5-dibromopyridine-3-carbaldehyde

• ChemBase ID: 88999
• Molecular Formular: C6H3Br2NO
• Molecular Mass: 264.90212
• Monoisotopic Mass: 262.85813772
• SMILES: n1c(c(cc(c1)Br)C=O)Br
• Canonical SMILES: O=Cc1cc(Br)cnc1Br
• InChI: InChI=1S/C6H3Br2NO/c7-5-1-4(3-10)6(8)9-2-5/h1-3H
• InChIKey: HBMNFJYZMBEHNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dibromopyridine-3-carbaldehyde
• IUPAC Traditional name: 2,5-dibromopyridine-3-carbaldehyde
• Synonyms: 2,5-Dibromopyridine-3-carboxaldehyde; 2,5-Dibromonicotinaldehyde 97%

Database IDs

• CAS Number: 852181-11-4
• MDL Number: MFCD07368560
• PubChem SID: 162075885
• PubChem CID: 7060526

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.211103
• LogD (pH = 7.4): 2.211103
• Log P: 2.211103
• Molar Refractivity: 46.5729 cm^3
• Polarizability: 17.460875 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75.5-77°C

Safety Information

• Storage Warning: Harmful