2,5-dibromopyridine-4-carbaldehyde

• ChemBase ID: 64772
• Molecular Formular: C6H3Br2NO
• Molecular Mass: 264.90212
• Monoisotopic Mass: 262.85813772
• SMILES: c1(cnc(cc1C=O)Br)Br
• Canonical SMILES: O=Cc1cc(Br)ncc1Br
• InChI: InChI=1S/C6H3Br2NO/c7-5-2-9-6(8)1-4(5)3-10/h1-3H
• InChIKey: HCRBYBOKTOIPCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dibromopyridine-4-carbaldehyde
• IUPAC Traditional name: 2,5-dibromopyridine-4-carbaldehyde
• Synonyms: 2,5-Dibromopyridine-4-carboxaldehyde; 2,5-Dibromopyridine-4-carboxaldehyde; 2,5-Dibromoisonicotinaldehyde 97%

Database IDs

• CAS Number: 959244-28-1
• MDL Number: MFCD10574709
• PubChem SID: 162030511
• PubChem CID: 26338333

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: 17.4606 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%