2-chloro-N-[(4-cyanophenyl)methyl]acetamide

• ChemBase ID: 257091
• Molecular Formular: C10H9ClN2O
• Molecular Mass: 208.64426
• Monoisotopic Mass: 208.0403406
• SMILES: N#Cc1ccc(CNC(=O)CCl)cc1
• Canonical SMILES: ClCC(=O)NCc1ccc(cc1)C#N
• InChI: InChI=1S/C10H9ClN2O/c11-5-10(14)13-7-9-3-1-8(6-12)2-4-9/h1-4H,5,7H2,(H,13,14)
• InChIKey: HKDMTHMREWXLBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(4-cyanophenyl)methyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[(4-cyanophenyl)methyl]acetamide
• Synonyms: 2-chloro-N-[(4-cyanophenyl)methyl]acetamide

Database IDs

• MDL Number: MFCD12762459
• PubChem SID: 164313001
• PubChem CID: 23575063

CALCULATED PROPERTIES

• Acid pKa: 11.691615
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3113006
• LogD (pH = 7.4): 1.3112812
• Log P: 1.3113009
• Molar Refractivity: 54.45 cm^3
• Polarizability: 20.73191 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 0.996

Product Information

• Purity: 95%