N-(3-acetylphenyl)-N-methylacetamide

• ChemBase ID: 87165
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: O=C(c1cccc(c1)N(C(=O)C)C)C
• Canonical SMILES: CN(c1cccc(c1)C(=O)C)C(=O)C
• InChI: InChI=1S/C11H13NO2/c1-8(13)10-5-4-6-11(7-10)12(3)9(2)14/h4-7H,1-3H3
• InChIKey: FTTSEBPNAOFITJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-acetylphenyl)-N-methylacetamide
• IUPAC Traditional name: N-(3-acetylphenyl)-N-methylacetamide
• Synonyms: N-(3-Acetylphenyl)-N-methylacetamide 98%; N-(3-Acetylphenyl)-N-methylacetamide

Database IDs

• CAS Number: 325715-13-7
• MDL Number: MFCD08445602
• PubChem SID: 162074281
• PubChem CID: 11159822

CALCULATED PROPERTIES

• Acid pKa: 15.982858
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.63266975
• LogD (pH = 7.4): 0.63266975
• Log P: 0.63266975
• Molar Refractivity: 54.4397 cm^3
• Polarizability: 20.780945 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%