2-chloro-N-(2-chloropyridin-3-yl)acetamide

• ChemBase ID: 26967
• Molecular Formular: C7H6Cl2N2O
• Molecular Mass: 205.04134
• Monoisotopic Mass: 203.98571818
• SMILES: c1(c(NC(=O)CCl)cccn1)Cl
• Canonical SMILES: Clc1ncccc1NC(=O)CCl
• InChI: InChI=1S/C7H6Cl2N2O/c8-4-6(12)11-5-2-1-3-10-7(5)9/h1-3H,4H2,(H,11,12)
• InChIKey: LJAROVLJNWCCPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-chloropyridin-3-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(2-chloropyridin-3-yl)acetamide
• Synonyms: 2-Chloro-N-(2-chloropyridin-3-yl)acetamide; N1-(2-chloro-3-pyridyl)-2-chloroacetamide

Database IDs

• CAS Number: 379726-55-3
• MDL Number: MFCD00104119
• PubChem SID: 160990274
• PubChem CID: 737317

CALCULATED PROPERTIES

• Acid pKa: 11.381154
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3548433
• LogD (pH = 7.4): 1.3548063
• Log P: 1.3548495
• Molar Refractivity: 49.3834 cm^3
• Polarizability: 18.20229 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.388

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%