2-cyano-N,N-dimethylacetamide

• ChemBase ID: 58831
• Molecular Formular: C5H8N2O
• Molecular Mass: 112.12982
• Monoisotopic Mass: 112.06366289
• SMILES: C(=O)(CC#N)N(C)C
• Canonical SMILES: CN(C(=O)CC#N)C
• InChI: InChI=1S/C5H8N2O/c1-7(2)5(8)3-4-6/h3H2,1-2H3
• InChIKey: MATJPVGBSAQWAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N,N-dimethylacetamide
• IUPAC Traditional name: 2-cyano-N,N-dimethylacetamide
• Synonyms: 2-Cyano-N,N-dimethylacetamide; N1,N1-dimethyl-2-cyanoacetamide; N,N-Dimethylcyanoacetamide; N,N-二甲基氰基乙酰胺

Database IDs

• CAS Number: 7391-40-4
• EC Number: 000-000-0
• MDL Number: MFCD00051623
• Beilstein Number: 773950
• PubChem SID: 162063594
• PubChem CID: 251143

CALCULATED PROPERTIES

• Acid pKa: 8.464228
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.63322973
• LogD (pH = 7.4): -0.6686538
• Log P: -0.63275886
• Molar Refractivity: 29.5827 cm^3
• Polarizability: 11.028736 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-61°C; 59-66°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 9-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%; 98%