2-(4-cyanophenyl)acetamide

• ChemBase ID: 245102
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: N#Cc1ccc(CC(=O)N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)CC(=O)N
• InChI: InChI=1S/C9H8N2O/c10-6-8-3-1-7(2-4-8)5-9(11)12/h1-4H,5H2,(H2,11,12)
• InChIKey: NRNFOCWICHLLEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-cyanophenyl)acetamide
• IUPAC Traditional name: 2-(4-cyanophenyl)acetamide
• Synonyms: 2-(4-cyanophenyl)acetamide

Database IDs

• MDL Number: MFCD18265396
• PubChem SID: 164301012
• PubChem CID: 15480551

CALCULATED PROPERTIES

• Acid pKa: 14.775254
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.66014767
• LogD (pH = 7.4): 0.66014767
• Log P: 0.66014767
• Molar Refractivity: 44.9094 cm^3
• Polarizability: 17.0454 Å^3
• Polar Surface Area: 66.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C
• Hydrophobicity(logP): -0.113

Product Information

• Purity: 95%