4-chloropyridine-3-carbonyl chloride

• ChemBase ID: 88143
• Molecular Formular: C6H3Cl2NO
• Molecular Mass: 176.00012
• Monoisotopic Mass: 174.95916908
• SMILES: n1cc(c(cc1)Cl)C(=O)Cl
• Canonical SMILES: ClC(=O)c1cnccc1Cl
• InChI: InChI=1S/C6H3Cl2NO/c7-5-1-2-9-3-4(5)6(8)10/h1-3H
• InChIKey: CSQKICWPCREIJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloropyridine-3-carbonyl chloride
• IUPAC Traditional name: 4-chloropyridine-3-carbonyl chloride
• Synonyms: 4-Chloropyridine-3-carbonyl chloride; 4-Chloro-3-(chlorocarbonyl)pyridine; 4-Chloronicotinoyl chloride

Database IDs

• CAS Number: 100791-00-2
• MDL Number: MFCD09864939
• PubChem SID: 162075175
• PubChem CID: 13597878

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.549916
• LogD (pH = 7.4): 1.5505229
• Log P: 1.5505307
• Molar Refractivity: 39.8206 cm^3
• Polarizability: 15.192098 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168(dec.)°C

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Air Sensitive/Store under Argon