N-[4-(cyanomethyl)phenyl]acetamide

• ChemBase ID: 7886
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: c1cc(ccc1NC(=O)C)CC#N
• Canonical SMILES: N#CCc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C10H10N2O/c1-8(13)12-10-4-2-9(3-5-10)6-7-11/h2-5H,6H2,1H3,(H,12,13)
• InChIKey: SPAOQNOLRMENDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(cyanomethyl)phenyl]acetamide
• IUPAC Traditional name: N-[4-(cyanomethyl)phenyl]acetamide
• Synonyms: 4-Acetamidophenylacetonitrile

Database IDs

• CAS Number: 25025-06-3
• MDL Number: MFCD00016398
• PubChem SID: 160971193
• PubChem CID: 289748

CALCULATED PROPERTIES

• Acid pKa: 13.941433
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.90665334
• LogD (pH = 7.4): 0.9066532
• Log P: 0.90665334
• Molar Refractivity: 51.2079 cm^3
• Polarizability: 18.726978 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82-83°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false