4,6-dibromopyridine-3-carbaldehyde

• ChemBase ID: 65720
• Molecular Formular: C6H3Br2NO
• Molecular Mass: 264.90212
• Monoisotopic Mass: 262.85813772
• SMILES: c1(ncc(c(c1)Br)C=O)Br
• Canonical SMILES: Brc1cc(Br)ncc1C=O
• InChI: InChI=1S/C6H3Br2NO/c7-5-1-6(8)9-2-4(5)3-10/h1-3H
• InChIKey: WLVSMYGKISJRMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dibromopyridine-3-carbaldehyde
• IUPAC Traditional name: 4,6-dibromopyridine-3-carbaldehyde
• Synonyms: 4,6-Dibromonicotinaldehyde

Database IDs

• MDL Number: MFCD18261845
• PubChem SID: 162031459
• PubChem CID: 21698034

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2111027
• LogD (pH = 7.4): 2.211103
• Log P: 2.211103
• Molar Refractivity: 46.5729 cm^3
• Polarizability: 17.456976 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%