N-(2-chloro-4-cyanophenyl)acetamide

• ChemBase ID: 89854
• Molecular Formular: C9H7ClN2O
• Molecular Mass: 194.61768
• Monoisotopic Mass: 194.02469053
• SMILES: N(c1c(cc(cc1)C#N)Cl)C(=O)C
• Canonical SMILES: N#Cc1ccc(c(c1)Cl)NC(=O)C
• InChI: InChI=1S/C9H7ClN2O/c1-6(13)12-9-3-2-7(5-11)4-8(9)10/h2-4H,1H3,(H,12,13)
• InChIKey: OJAJMEGPAYWVFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloro-4-cyanophenyl)acetamide
• IUPAC Traditional name: N-(2-chloro-4-cyanophenyl)acetamide
• Synonyms: 2-Chloro-4-cyanoacetanilide

Database IDs

• MDL Number: MFCD01861457
• PubChem SID: 162076709
• PubChem CID: 2735721

CALCULATED PROPERTIES

• Acid pKa: 12.711532
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.671097
• LogD (pH = 7.4): 1.671095
• Log P: 1.671097
• Molar Refractivity: 51.4474 cm^3
• Polarizability: 18.95064 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant