3-bromopyridine-2-carbaldehyde

• ChemBase ID: 87629
• Molecular Formular: C6H4BrNO
• Molecular Mass: 186.00606
• Monoisotopic Mass: 184.94762575
• SMILES: n1c(c(ccc1)Br)C=O
• Canonical SMILES: O=Cc1ncccc1Br
• InChI: InChI=1S/C6H4BrNO/c7-5-2-1-3-8-6(5)4-9/h1-4H
• InChIKey: DCOPXKMVVJNPSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromopyridine-2-carbaldehyde
• IUPAC Traditional name: 3-bromopyridine-2-carbaldehyde
• Synonyms: 3-Bromo-2-formylpyridine; 3-Bromopicolinaldehyde; 3-Bromopyridine-2-carboxaldehyde; 3-BROMO-2-FORMYLPYRIDINE

Database IDs

• CAS Number: 405174-97-2
• MDL Number: MFCD07781220
• PubChem SID: 162074669
• PubChem CID: 16414231

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9112166
• LogD (pH = 7.4): 1.9113696
• Log P: 1.9113715
• Molar Refractivity: 37.7227 cm^3
• Polarizability: 14.266943 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62-63°C

Safety Information

• Storage Warning: Irritant/Store under Argon

Product Information

• Purity: 98%