5-bromopyridine-2-carbonyl chloride

• ChemBase ID: 53897
• Molecular Formular: C6H3BrClNO
• Molecular Mass: 220.45112
• Monoisotopic Mass: 218.9086534
• SMILES: c1(cnc(cc1)C(=O)Cl)Br
• Canonical SMILES: Brc1ccc(nc1)C(=O)Cl
• InChI: InChI=1S/C6H3BrClNO/c7-4-1-2-5(6(8)10)9-3-4/h1-3H
• InChIKey: IJJINPZOASSMGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromopyridine-2-carbonyl chloride
• IUPAC Traditional name: 5-bromopyridine-2-carbonyl chloride
• Synonyms: 5-Bromo-pyridine-2-carbonyl chloride; 5-Bromo-2-(chlorocarbonyl)pyridine; 5-Bromopyridine-2-carbonyl chloride, tech

Database IDs

• CAS Number: 137178-88-2
• MDL Number: MFCD07368290
• PubChem SID: 162058660
• PubChem CID: 19090771

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1010876
• LogD (pH = 7.4): 2.1010888
• Log P: 2.101089
• Molar Refractivity: 42.2666 cm^3
• Polarizability: 16.250568 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120(dec)°C

Safety Information

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

Product Information

• Purity: 95+%