N-(2-methyl-4-nitrophenyl)acetamide

• ChemBase ID: 74186
• Molecular Formular: C9H10N2O3
• Molecular Mass: 194.1873
• Monoisotopic Mass: 194.06914219
• SMILES: [N+](=O)(c1cc(c(cc1)NC(=O)C)C)[O-]
• Canonical SMILES: CC(=O)Nc1ccc(cc1C)[N+](=O)[O-]
• InChI: InChI=1S/C9H10N2O3/c1-6-5-8(11(13)14)3-4-9(6)10-7(2)12/h3-5H,1-2H3,(H,10,12)
• InChIKey: JZEOVPGWIWSSAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methyl-4-nitrophenyl)acetamide
• IUPAC Traditional name: N-(2-methyl-4-nitrophenyl)acetamide
• Synonyms: N1-(2-methyl-4-nitrophenyl)acetamide; 2-Methyl-4-nitroacetanilide; 2'-Methyl-4'-nitroacetanilide; 2'-甲基-4'-硝基乙酰苯胺

Database IDs

• CAS Number: 2719-15-5
• MDL Number: MFCD00033896
• PubChem SID: 162039105
• PubChem CID: 75936

CALCULATED PROPERTIES

• Acid pKa: 13.268241
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6643617
• LogD (pH = 7.4): 1.6643612
• Log P: 1.6643617
• Molar Refractivity: 52.2827 cm^3
• Polarizability: 18.885277 Å^3
• Polar Surface Area: 72.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198-200°C; 198-200°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%