2-(4-cyanophenoxy)-N,N-dimethylacetamide

• ChemBase ID: 265466
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: C(=O)(N(C)C)COc1ccc(C#N)cc1
• Canonical SMILES: CN(C(=O)COc1ccc(cc1)C#N)C
• InChI: InChI=1S/C11H12N2O2/c1-13(2)11(14)8-15-10-5-3-9(7-12)4-6-10/h3-6H,8H2,1-2H3
• InChIKey: ZZPXICLPMWMKIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-cyanophenoxy)-N,N-dimethylacetamide
• IUPAC Traditional name: 2-(4-cyanophenoxy)-N,N-dimethylacetamide
• Synonyms: 2-(4-cyanophenoxy)-N,N-dimethylacetamide

Database IDs

• MDL Number: MFCD09937095
• PubChem SID: 164321376
• PubChem CID: 24698281

CALCULATED PROPERTIES

• Acid pKa: 16.649014
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.79006356
• LogD (pH = 7.4): 0.79006356
• Log P: 0.79006356
• Molar Refractivity: 55.943 cm^3
• Polarizability: 21.415195 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 1.01

Product Information

• Purity: 95%