2-cyano-N-(3,5-dichlorophenyl)acetamide

• ChemBase ID: 36830
• Molecular Formular: C9H6Cl2N2O
• Molecular Mass: 229.06274
• Monoisotopic Mass: 227.98571818
• SMILES: c1c(cc(cc1Cl)NC(=O)CC#N)Cl
• Canonical SMILES: N#CCC(=O)Nc1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C9H6Cl2N2O/c10-6-3-7(11)5-8(4-6)13-9(14)1-2-12/h3-5H,1H2,(H,13,14)
• InChIKey: JFQBJFTZFREUNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-(3,5-dichlorophenyl)acetamide
• IUPAC Traditional name: 2-cyano-N-(3,5-dichlorophenyl)acetamide
• Synonyms: 2-Cyano-N-(3,5-dichlorophenyl)acetamide; 2-Cyano-N-(3,5-dichloro-phenyl)-acetamide

Database IDs

• CAS Number: 63035-00-7
• MDL Number: MFCD00116882
• PubChem SID: 161000137
• PubChem CID: 737514

CALCULATED PROPERTIES

• Acid pKa: 9.05038
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3691008
• LogD (pH = 7.4): 2.359625
• Log P: 2.3692229
• Molar Refractivity: 55.854 cm^3
• Polarizability: 20.73851 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.207

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%