2-(4-cyano-2-methoxyphenoxy)-N,N-dimethylacetamide

• ChemBase ID: 257592
• Molecular Formular: C12H14N2O3
• Molecular Mass: 234.25116
• Monoisotopic Mass: 234.10044232
• SMILES: C(=O)(N(C)C)COc1c(cc(C#N)cc1)OC
• Canonical SMILES: COc1cc(C#N)ccc1OCC(=O)N(C)C
• InChI: InChI=1S/C12H14N2O3/c1-14(2)12(15)8-17-10-5-4-9(7-13)6-11(10)16-3/h4-6H,8H2,1-3H3
• InChIKey: MFIFZQUEECGLCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07901184
• PubChem SID: 164313502
• PubChem CID: 16511682

CALCULATED PROPERTIES

• Acid pKa: 16.64456
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6323923
• LogD (pH = 7.4): 0.6323923
• Log P: 0.6323923
• Molar Refractivity: 62.4062 cm^3
• Polarizability: 23.953608 Å^3
• Polar Surface Area: 62.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 0.599

Product Information

• Purity: 95%