N-(4-fluoro-2-methyl-6-nitrophenyl)acetamide

• ChemBase ID: 112899
• Molecular Formular: C9H9FN2O3
• Molecular Mass: 212.1777632
• Monoisotopic Mass: 212.05972038
• SMILES: c1([N+](=O)[O-])c(NC(=O)C)c(cc(c1)F)C
• Canonical SMILES: CC(=O)Nc1c(C)cc(cc1[N+](=O)[O-])F
• InChI: InChI=1S/C9H9FN2O3/c1-5-3-7(10)4-8(12(14)15)9(5)11-6(2)13/h3-4H,1-2H3,(H,11,13)
• InChIKey: SXWXRACCNAGROO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluoro-2-methyl-6-nitrophenyl)acetamide
• IUPAC Traditional name: N-(4-fluoro-2-methyl-6-nitrophenyl)acetamide
• Synonyms: N-(4-fluoro-2-methyl-6-nitrophenyl)acetamide

Database IDs

• PubChem SID: 162106809
• PubChem CID: 54330341

CALCULATED PROPERTIES

• Acid pKa: 11.865013
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8070636
• LogD (pH = 7.4): 1.8070495
• Log P: 1.8070637
• Molar Refractivity: 53.5033 cm^3
• Polarizability: 18.676409 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172 °C

Product Information

• Purity: >97%