2-chloro-N-(3-cyanophenyl)acetamide

• ChemBase ID: 78790
• Molecular Formular: C9H7ClN2O
• Molecular Mass: 194.61768
• Monoisotopic Mass: 194.02469053
• SMILES: N#Cc1cccc(c1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1cccc(c1)C#N
• InChI: InChI=1S/C9H7ClN2O/c10-5-9(13)12-8-3-1-2-7(4-8)6-11/h1-4H,5H2,(H,12,13)
• InChIKey: SSCHGFNXYGVLSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3-cyanophenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(3-cyanophenyl)acetamide
• Synonyms: N1-(3-cyanophenyl)-2-chloroacetamide; 2-chloro-N-(3-cyanophenyl)acetamide

Database IDs

• CAS Number: 218288-43-8
• MDL Number: MFCD00116193
• PubChem SID: 162043553
• PubChem CID: 735767

CALCULATED PROPERTIES

• Acid pKa: 13.150134
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6043962
• LogD (pH = 7.4): 1.6043954
• Log P: 1.6043962
• Molar Refractivity: 51.3958 cm^3
• Polarizability: 18.892313 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.322
• Hydrophobicity(logP): 1.805

Product Information

• Purity: 95%; 95+%