2-cyano-N-(2-phenylethyl)acetamide

• ChemBase ID: 36804
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: c1ccc(CCNC(=O)CC#N)cc1
• Canonical SMILES: N#CCC(=O)NCCc1ccccc1
• InChI: InChI=1S/C11H12N2O/c12-8-6-11(14)13-9-7-10-4-2-1-3-5-10/h1-5H,6-7,9H2,(H,13,14)
• InChIKey: OQQDNRCAXZQBCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-(2-phenylethyl)acetamide
• IUPAC Traditional name: 2-cyano-N-(2-phenylethyl)acetamide
• Synonyms: 2-Cyano-N-(2-phenylethyl)acetamide; 2-Cyano-N-phenethyl-acetamide

Database IDs

• CAS Number: 51838-02-9
• MDL Number: MFCD00552868
• PubChem SID: 161000111
• PubChem CID: 261414

CALCULATED PROPERTIES

• Acid pKa: 8.489203
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1562562
• LogD (pH = 7.4): 1.1228472
• Log P: 1.1566994
• Molar Refractivity: 54.0536 cm^3
• Polarizability: 20.58326 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 0.676

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%