2-cyano-N-(3,4-dimethylphenyl)acetamide

• ChemBase ID: 36888
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: Cc1c(C)cc(cc1)NC(=O)CC#N
• Canonical SMILES: N#CCC(=O)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C11H12N2O/c1-8-3-4-10(7-9(8)2)13-11(14)5-6-12/h3-4,7H,5H2,1-2H3,(H,13,14)
• InChIKey: IOVXWSZVPOVPHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-(3,4-dimethylphenyl)acetamide
• IUPAC Traditional name: 2-cyano-N-(3,4-dimethylphenyl)acetamide
• Synonyms: 2-Cyano-N-(3,4-dimethyl-phenyl)-acetamide; 2-Cyano-N-(3,4-dimethylphenyl)acetamide

Database IDs

• CAS Number: 24522-42-7
• MDL Number: MFCD01344107
• PubChem SID: 161000195
• PubChem CID: 2345033

CALCULATED PROPERTIES

• Acid pKa: 9.053572
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.187855
• LogD (pH = 7.4): 2.178448
• Log P: 2.1879764
• Molar Refractivity: 56.3268 cm^3
• Polarizability: 20.417952 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): 1.382

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%