2-cyano-N-(3,4-dichlorophenyl)acetamide

• ChemBase ID: 36874
• Molecular Formular: C9H6Cl2N2O
• Molecular Mass: 229.06274
• Monoisotopic Mass: 227.98571818
• SMILES: C(=O)(Nc1cc(c(cc1)Cl)Cl)CC#N
• Canonical SMILES: N#CCC(=O)Nc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C9H6Cl2N2O/c10-7-2-1-6(5-8(7)11)13-9(14)3-4-12/h1-2,5H,3H2,(H,13,14)
• InChIKey: HXXDPDIVNQZPCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-(3,4-dichlorophenyl)acetamide
• IUPAC Traditional name: 2-cyano-N-(3,4-dichlorophenyl)acetamide
• Synonyms: 2-Cyano-N-(3,4-dichlorophenyl)acetamide

Database IDs

• CAS Number: 15386-80-8
• MDL Number: MFCD00036014
• PubChem SID: 161000181
• PubChem CID: 84887

CALCULATED PROPERTIES

• Acid pKa: 9.0516815
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.369101
• LogD (pH = 7.4): 2.3596535
• Log P: 2.3692229
• Molar Refractivity: 55.854 cm^3
• Polarizability: 20.761305 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%