4-bromopyridine-2-carbaldehyde

• ChemBase ID: 68110
• Molecular Formular: C6H4BrNO
• Molecular Mass: 186.00606
• Monoisotopic Mass: 184.94762575
• SMILES: c1(cc(ccn1)Br)C=O
• Canonical SMILES: Brc1cc(C=O)ncc1
• InChI: InChI=1S/C6H4BrNO/c7-5-1-2-8-6(3-5)4-9/h1-4H
• InChIKey: CKVQWOKUEZYWRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromopyridine-2-carbaldehyde
• IUPAC Traditional name: 4-bromopyridine-2-carbaldehyde
• Synonyms: 4-Bromopyridine-2-carboxaldehyde; 4-BROMOPICOLINALDEHYDE

Database IDs

• CAS Number: 131747-45-0; 131747-63-2
• MDL Number: MFCD08690697
• PubChem SID: 162033842
• PubChem CID: 14761472

CALCULATED PROPERTIES

• Polarizability: 14.260529 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9110081
• LogD (pH = 7.4): 1.9113669
• Log P: 1.9113715
• Molar Refractivity: 37.7227 cm^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%