2-cyano-N,N-diethylacetamide

• ChemBase ID: 33411
• Molecular Formular: C7H12N2O
• Molecular Mass: 140.18298
• Monoisotopic Mass: 140.09496301
• SMILES: C(=O)(CC#N)N(CC)CC
• Canonical SMILES: CCN(C(=O)CC#N)CC
• InChI: InChI=1S/C7H12N2O/c1-3-9(4-2)7(10)5-6-8/h3-5H2,1-2H3
• InChIKey: RYSHIRFTLKZVIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N,N-diethylacetamide
• IUPAC Traditional name: N,N-diethylcyanoacetamide
• Synonyms: 2-Cyano-N,N-diethylacetamide; N,N-Diethyl-2-cyanoacetamide; 2-Cyano-N,N-diethylacetamid; N,N-Diethylcyanoacetamide

Database IDs

• CAS Number: 26391-06-0
• MDL Number: MFCD01332383
• PubChem SID: 160996718
• PubChem CID: 3854515

CALCULATED PROPERTIES

• Acid pKa: 8.443739
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.08036342
• LogD (pH = 7.4): 0.043301255
• Log P: 0.08085702
• Molar Refractivity: 39.0799 cm^3
• Polarizability: 14.688971 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Tetrahydrofuran
• Apperance: Pale Brown Oil
• Hydrophobicity(logP): 0.066

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%