2-cyano-N-(1-phenylethyl)acetamide

• ChemBase ID: 36806
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: c1ccc(C(C)NC(=O)CC#N)cc1
• Canonical SMILES: CC(c1ccccc1)NC(=O)CC#N
• InChI: InChI=1S/C11H12N2O/c1-9(13-11(14)7-8-12)10-5-3-2-4-6-10/h2-6,9H,7H2,1H3,(H,13,14)
• InChIKey: RZFUCBLCIHIKHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-(1-phenylethyl)acetamide
• IUPAC Traditional name: 2-cyano-N-(1-phenylethyl)acetamide
• Synonyms: 2-Cyano-N-(1-phenylethyl)acetamide; 2-Cyano-N-(1-phenyl-ethyl)-acetamide

Database IDs

• MDL Number: MFCD00456495
• PubChem SID: 161000113
• PubChem CID: 5006670

CALCULATED PROPERTIES

• Acid pKa: 8.329695
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2839925
• LogD (pH = 7.4): 1.2380542
• Log P: 1.2846133
• Molar Refractivity: 53.7174 cm^3
• Polarizability: 20.580795 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 0.768

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%