4-bromopyridine-3-carbaldehyde hydrobromide

• ChemBase ID: 78143
• Molecular Formular: C6H5Br2NO
• Molecular Mass: 266.918
• Monoisotopic Mass: 264.87378779
• SMILES: n1cc(c(cc1)Br)C=O.Br
• Canonical SMILES: O=Cc1cnccc1Br.Br
• InChI: InChI=1S/C6H4BrNO.BrH/c7-6-1-2-8-3-5(6)4-9;/h1-4H;1H
• InChIKey: LRQCVMOGZSGCMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromopyridine-3-carbaldehyde hydrobromide
• IUPAC Traditional name: 4-bromopyridine-3-carbaldehyde hydrobromide
• Synonyms: 4-Bromopyridine-3-carboxaldehyde hydrobromide; 4-Bromo-3-formylpyridine hydrobromide; 4-Bromonicotinaldehyde hydrobromide

Database IDs

• CAS Number: 1150271-34-3
• PubChem SID: 162042959
• PubChem CID: 46739282

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.235991
• LogD (pH = 7.4): 1.2368178
• Log P: 1.2368283
• Molar Refractivity: 38.1079 cm^3
• Polarizability: 14.258819 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant