5-chloropyridine-2-carbonyl chloride

• ChemBase ID: 243862
• Molecular Formular: C6H3Cl2NO
• Molecular Mass: 176.00012
• Monoisotopic Mass: 174.95916908
• SMILES: n1c(C(=O)Cl)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(nc1)C(=O)Cl
• InChI: InChI=1S/C6H3Cl2NO/c7-4-1-2-5(6(8)10)9-3-4/h1-3H
• InChIKey: JRIASDXJZYOBCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloropyridine-2-carbonyl chloride
• IUPAC Traditional name: 5-chloropyridine-2-carbonyl chloride
• Synonyms: 5-chloropyridine-2-carbonyl chloride

Database IDs

• MDL Number: MFCD13173945
• PubChem SID: 164299772
• PubChem CID: 15099444

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.93638
• LogD (pH = 7.4): 1.936381
• Log P: 1.936381
• Molar Refractivity: 39.4486 cm^3
• Polarizability: 15.196891 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.866

Product Information

• Purity: 95%