N-(3-acetylphenyl)acetamide

• ChemBase ID: 91103
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: O=C(c1cc(ccc1)NC(=O)C)C
• Canonical SMILES: CC(=O)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C10H11NO2/c1-7(12)9-4-3-5-10(6-9)11-8(2)13/h3-6H,1-2H3,(H,11,13)
• InChIKey: AFZTYHRVDOKRKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-acetylphenyl)acetamide
• IUPAC Traditional name: M-acetylaminoacetophenone
• Synonyms: 3'-Acetylacetanilide; N-(3-Acetylphenyl)acetamide; 3'-Acetamidoacetophenone 98%; 3-Acetylacetanilide; 3′-Acetamidoacetophenone; 2-Acetamidoacetophenone; NSC 404340; 3-Acetylacetanilide; 3'-Acetamidoacetophenone; N,3-Diacetylaniline; 3'-Acetamidoacetophenone; N-(3-acetylphenyl)acetamide; 间乙酰氨基苯乙酮; 3′-乙酰胺基苯乙酮; 3'-乙酰氨基苯乙酮

Database IDs

• CAS Number: 7463-31-2
• MDL Number: MFCD00032278
• Beilstein Number: 2363443
• PubChem SID: 24844984; 162077807
• PubChem CID: 346202

CALCULATED PROPERTIES

• Acid pKa: 14.040635
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7686037
• LogD (pH = 7.4): 0.7686036
• Log P: 0.7686037
• Molar Refractivity: 51.3238 cm^3
• Polarizability: 18.942009 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Melting Point: 125-129°C; 125-130°C; 127-130 °C
• Hydrophobicity(logP): 1.069

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (GC); 95%; 96%; 98%
• Impurities: ≤0.5% water
• Empirical Formula (Hill Notation): C10H11NO2

REFERENCES

• Banasik, M., et al.: J. Biol. Chem., 267, 1569 (1992)
• Dehmel, F., et al.: J. Med. Chem., 51, 3985 (1992)