N-(4-acetyl-3-methylphenyl)acetamide

• ChemBase ID: 73337
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: N(c1cc(c(cc1)C(=O)C)C)C(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C)C(=O)C
• InChI: InChI=1S/C11H13NO2/c1-7-6-10(12-9(3)14)4-5-11(7)8(2)13/h4-6H,1-3H3,(H,12,14)
• InChIKey: PTARWPNYVATTDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-acetyl-3-methylphenyl)acetamide
• IUPAC Traditional name: N-(4-acetyl-3-methylphenyl)acetamide
• Synonyms: N-(4-Acetyl-3-methylphenyl)acetamide; 4′-Acetamido-2′-methylacetophenone; 4'-Acetamido-2'-methylacetophenone; 4'-Acetamido-2'-methylacetophenone; 4′-乙酰氨基-2′-甲基苯乙酮; 4'-乙酰氨基-2'-甲基苯乙酮

Database IDs

• CAS Number: 34956-31-5
• MDL Number: MFCD02258876
• PubChem SID: 24874716; 162038257
• PubChem CID: 2737381

CALCULATED PROPERTIES

• Acid pKa: 13.813739
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2820251
• LogD (pH = 7.4): 1.282025
• Log P: 1.2820251
• Molar Refractivity: 56.365 cm^3
• Polarizability: 20.705751 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137-140 °C(lit.); 137-140°C; 137-140°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: CH3CONHC6H3(CH3)COCH3

DETAILS

Sigma Aldrich - 549673

Packaging
5, 25 g in glass bottle