2-cyano-N-(3-methylphenyl)acetamide

• ChemBase ID: 36824
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: Cc1cccc(c1)NC(=O)CC#N
• Canonical SMILES: N#CCC(=O)Nc1cccc(c1)C
• InChI: InChI=1S/C10H10N2O/c1-8-3-2-4-9(7-8)12-10(13)5-6-11/h2-4,7H,5H2,1H3,(H,12,13)
• InChIKey: OTQOVOMLCZXTDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-(3-methylphenyl)acetamide
• IUPAC Traditional name: 2-cyano-N-(3-methylphenyl)acetamide
• Synonyms: 2-Cyano-N-(3-methylphenyl)acetamide; 2-Cyano-N-m-tolyl-acetamide

Database IDs

• CAS Number: 54153-19-4
• MDL Number: MFCD01342353
• PubChem SID: 161000131
• PubChem CID: 693150

CALCULATED PROPERTIES

• Acid pKa: 9.05266
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6744334
• LogD (pH = 7.4): 1.6650069
• Log P: 1.674555
• Molar Refractivity: 51.2856 cm^3
• Polarizability: 18.655014 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 97°C
• Hydrophobicity(logP): 0.933

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%