2-cyano-N-(2,4-dichlorophenyl)acetamide

• ChemBase ID: 36818
• Molecular Formular: C9H6Cl2N2O
• Molecular Mass: 229.06274
• Monoisotopic Mass: 227.98571818
• SMILES: c1c(cc(c(c1)NC(=O)CC#N)Cl)Cl
• Canonical SMILES: N#CCC(=O)Nc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C9H6Cl2N2O/c10-6-1-2-8(7(11)5-6)13-9(14)3-4-12/h1-2,5H,3H2,(H,13,14)
• InChIKey: XSNWFABKENMBQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-(2,4-dichlorophenyl)acetamide
• IUPAC Traditional name: 2-cyano-N-(2,4-dichlorophenyl)acetamide
• Synonyms: 2-Cyano-N-(2,4-dichlorophenyl)acetamide; 2-Cyano-N-(2,4-dichloro-phenyl)-acetamide

Database IDs

• CAS Number: 17722-32-6
• MDL Number: MFCD00170778
• PubChem SID: 161000125
• PubChem CID: 693146

CALCULATED PROPERTIES

• Acid pKa: 9.041138
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.369098
• LogD (pH = 7.4): 2.359421
• Log P: 2.3692229
• Molar Refractivity: 55.854 cm^3
• Polarizability: 20.74586 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.357

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%