2-cyano-N-(2-methylphenyl)acetamide

• ChemBase ID: 36816
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: c1ccc(c(c1)C)NC(=O)CC#N
• Canonical SMILES: N#CCC(=O)Nc1ccccc1C
• InChI: InChI=1S/C10H10N2O/c1-8-4-2-3-5-9(8)12-10(13)6-7-11/h2-5H,6H2,1H3,(H,12,13)
• InChIKey: YNVNCLRDLWQWAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-(2-methylphenyl)acetamide
• IUPAC Traditional name: 2-cyano-N-(2-methylphenyl)acetamide
• Synonyms: 2-Cyano-N-(2-methylphenyl)acetamide; 2-Cyano-N-o-tolyl-acetamide

Database IDs

• CAS Number: 59736-34-4
• MDL Number: MFCD00816893
• PubChem SID: 161000123
• PubChem CID: 304920

CALCULATED PROPERTIES

• Acid pKa: 9.052041
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6744332
• LogD (pH = 7.4): 1.6649934
• Log P: 1.674555
• Molar Refractivity: 51.2856 cm^3
• Polarizability: 18.65555 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 0.283

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%