4-chloropyridine-2-carbonyl chloride

• ChemBase ID: 85246
• Molecular Formular: C6H3Cl2NO
• Molecular Mass: 176.00012
• Monoisotopic Mass: 174.95916908
• SMILES: n1c(cc(cc1)Cl)C(=O)Cl
• Canonical SMILES: Clc1ccnc(c1)C(=O)Cl
• InChI: InChI=1S/C6H3Cl2NO/c7-4-1-2-9-5(3-4)6(8)10/h1-3H
• InChIKey: FYBNFLRGZHGUDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloropyridine-2-carbonyl chloride
• IUPAC Traditional name: 4-chloropyridine-2-carbonyl chloride
• Synonyms: 4-Chloro-2-(chlorocarbonyl)pyridine; 4-Chloro-2-picolinoyl chloride; 4-Chloropyridine-2-carbonyl chloride

Database IDs

• CAS Number: 53750-66-6
• MDL Number: MFCD08447076
• PubChem SID: 162072362
• PubChem CID: 11095146

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9363743
• LogD (pH = 7.4): 1.9363809
• Log P: 1.936381
• Molar Refractivity: 39.4486 cm^3
• Polarizability: 15.184036 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-48°C

Safety Information

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