2-(3-acetylphenoxy)-N,N-dimethylacetamide

• ChemBase ID: 264026
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: C(=O)(N(C)C)COc1cc(C(=O)C)ccc1
• Canonical SMILES: O=C(N(C)C)COc1cccc(c1)C(=O)C
• InChI: InChI=1S/C12H15NO3/c1-9(14)10-5-4-6-11(7-10)16-8-12(15)13(2)3/h4-7H,8H2,1-3H3
• InChIKey: IOABPQYQHMAXJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-acetylphenoxy)-N,N-dimethylacetamide
• IUPAC Traditional name: 2-(3-acetylphenoxy)-N,N-dimethylacetamide
• Synonyms: 2-(3-acetylphenoxy)-N,N-dimethylacetamide

Database IDs

• MDL Number: MFCD09949855
• PubChem SID: 164319936
• PubChem CID: 24710105

CALCULATED PROPERTIES

• Acid pKa: 15.870633
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.4916149
• LogD (pH = 7.4): 0.4916149
• Log P: 0.4916149
• Molar Refractivity: 60.6242 cm^3
• Polarizability: 23.322697 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 0.992

Product Information

• Purity: 95%