N-(3-fluoro-2-methyl-6-nitrophenyl)acetamide

• ChemBase ID: 42663
• Molecular Formular: C9H9FN2O3
• Molecular Mass: 212.1777632
• Monoisotopic Mass: 212.05972038
• SMILES: c1(ccc(c(c1C)NC(=O)C)[N+](=O)[O-])F
• Canonical SMILES: CC(=O)Nc1c(ccc(c1C)F)[N+](=O)[O-]
• InChI: InChI=1S/C9H9FN2O3/c1-5-7(10)3-4-8(12(14)15)9(5)11-6(2)13/h3-4H,1-2H3,(H,11,13)
• InChIKey: JQUCULCZNWRUQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-fluoro-2-methyl-6-nitrophenyl)acetamide
• IUPAC Traditional name: N-(3-fluoro-2-methyl-6-nitrophenyl)acetamide
• Synonyms: N-(3-Fluoro-2-methyl-6-nitrophenyl)acetamide

Database IDs

• MDL Number: MFCD03787363
• PubChem SID: 162047426
• PubChem CID: 3769171

CALCULATED PROPERTIES

• Acid pKa: 11.514167
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8070633
• LogD (pH = 7.4): 1.807032
• Log P: 1.8070637
• Molar Refractivity: 53.5033 cm^3
• Polarizability: 18.677244 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 148 °C; 145-148°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%