2-cyano-N-(2,6-dichlorophenyl)acetamide

• ChemBase ID: 229146
• Molecular Formular: C9H6Cl2N2O
• Molecular Mass: 229.06274
• Monoisotopic Mass: 227.98571818
• SMILES: c1(NC(=O)CC#N)c(Cl)cccc1Cl
• Canonical SMILES: N#CCC(=O)Nc1c(Cl)cccc1Cl
• InChI: InChI=1S/C9H6Cl2N2O/c10-6-2-1-3-7(11)9(6)13-8(14)4-5-12/h1-3H,4H2,(H,13,14)
• InChIKey: ITDZIXLTQAPSLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-(2,6-dichlorophenyl)acetamide
• IUPAC Traditional name: 2-cyano-N-(2,6-dichlorophenyl)acetamide
• Synonyms: 2-Cyano-N-(2,6-dichloro-phenyl)-acetamide

Database IDs

• CAS Number: 64204-39-3
• MDL Number: MFCD03478343
• PubChem SID: 164285056
• PubChem CID: 3692192

CALCULATED PROPERTIES

• Acid pKa: 9.02836
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3690944
• LogD (pH = 7.4): 2.359133
• Log P: 2.3692229
• Molar Refractivity: 55.854 cm^3
• Polarizability: 20.760977 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.507

Product Information

• Purity: 95%