N-(2-nitrophenyl)acetamide

• ChemBase ID: 86995
• Molecular Formular: C8H8N2O3
• Molecular Mass: 180.16072
• Monoisotopic Mass: 180.05349213
• SMILES: [N+](=O)(c1ccccc1NC(=O)C)[O-]
• Canonical SMILES: CC(=O)Nc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C8H8N2O3/c1-6(11)9-7-4-2-3-5-8(7)10(12)13/h2-5H,1H3,(H,9,11)
• InChIKey: BUNFNRVLMKHKIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-nitrophenyl)acetamide
• IUPAC Traditional name: 2-nitroacetanilide
• Synonyms: N1-(2-nitrophenyl)acetamide; o-NITROACETANILIDE; N-(2-Nitrophenyl)acetamide; 2'-Nitroacetanilide; 2'-硝基乙酰苯胺

Database IDs

• CAS Number: 552-32-9
• EC Number: 209-009-6
• MDL Number: MFCD00016991
• Beilstein Number: 1959178
• Merck Index: 146581
• PubChem SID: 162074111
• PubChem CID: 11090

CALCULATED PROPERTIES

• Acid pKa: 11.171609
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1509395
• LogD (pH = 7.4): 1.1508706
• Log P: 1.1509404
• Molar Refractivity: 47.2415 cm^3
• Polarizability: 17.134226 Å^3
• Polar Surface Area: 72.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-93°C
• Density: 1.420

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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: 95+%; 98+%

DETAILS

MP Biomedicals - 05209410

MP Biomedicals Rare Chemical collection