2-cyano-N-[(4-methylphenyl)methyl]acetamide

• ChemBase ID: 36807
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: c1cc(ccc1C)CNC(=O)CC#N
• Canonical SMILES: N#CCC(=O)NCc1ccc(cc1)C
• InChI: InChI=1S/C11H12N2O/c1-9-2-4-10(5-3-9)8-13-11(14)6-7-12/h2-5H,6,8H2,1H3,(H,13,14)
• InChIKey: ICLYDXJODBRAID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-[(4-methylphenyl)methyl]acetamide
• IUPAC Traditional name: 2-cyano-N-[(4-methylphenyl)methyl]acetamide
• Synonyms: 2-cyano-N-[(4-methylphenyl)methyl]acetamide; 2-Cyano-N-(4-methylbenzyl)acetamide

Database IDs

• CAS Number: 64488-12-6
• MDL Number: MFCD01349939
• PubChem SID: 161000114
• PubChem CID: 903339

CALCULATED PROPERTIES

• Acid pKa: 8.470251
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3809972
• LogD (pH = 7.4): 1.3462
• Log P: 1.3814596
• Molar Refractivity: 54.3398 cm^3
• Polarizability: 20.504036 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128 °C; 126-128°C; 127 - 129°C
• Hydrophobicity(logP): 0.958

Safety Information

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

Product Information

• Purity: >95%; 95%