N-(2-fluoro-5-nitrophenyl)acetamide

• ChemBase ID: 42933
• Molecular Formular: C8H7FN2O3
• Molecular Mass: 198.1511832
• Monoisotopic Mass: 198.04407031
• SMILES: [N+](=O)(c1cc(NC(=O)C)c(cc1)F)[O-]
• Canonical SMILES: CC(=O)Nc1cc(ccc1F)[N+](=O)[O-]
• InChI: InChI=1S/C8H7FN2O3/c1-5(12)10-8-4-6(11(13)14)2-3-7(8)9/h2-4H,1H3,(H,10,12)
• InChIKey: PXJGUIPZTSDKMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluoro-5-nitrophenyl)acetamide
• IUPAC Traditional name: N-(2-fluoro-5-nitrophenyl)acetamide
• Synonyms: N1-(2-fluoro-5-nitrophenyl)acetamide; 1-Acetamido-2-fluoro-5-nitrobenzene; N1-(2-fluoro-5-nitrophenyl)acetamide; N-(2-Fluoro-5-nitrophenyl)acetamide

Database IDs

• CAS Number: 454-07-9
• MDL Number: MFCD00661814
• PubChem SID: 162047696
• PubChem CID: 2779405

CALCULATED PROPERTIES

• Acid pKa: 11.749134
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.293642
• LogD (pH = 7.4): 1.2936238
• Log P: 1.2936423
• Molar Refractivity: 48.4621 cm^3
• Polarizability: 16.935823 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182 °C; 180-182°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; TECH