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

• ChemBase ID: 97058
• Molecular Formular: C8H7FN2O3
• Molecular Mass: 198.1511832
• Monoisotopic Mass: 198.04407031
• SMILES: N(c1c(cc(cc1)F)[N+](=O)[O-])C(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1[N+](=O)[O-])F
• InChI: InChI=1S/C8H7FN2O3/c1-5(12)10-7-3-2-6(9)4-8(7)11(13)14/h2-4H,1H3,(H,10,12)
• InChIKey: UZBZEUCQENVPQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluoro-2-nitrophenyl)acetamide
• IUPAC Traditional name: N-(4-fluoro-2-nitrophenyl)acetamide
• Synonyms: 4′-Fluoro-2′-nitroacetanilide; N-(4-Fluoro-2-nitrophenyl)acetamide; 4'-Fluoro-2'-nitroacetanilide 98%; 4′-氟-2′-硝基乙酰苯胺

Database IDs

• CAS Number: 448-39-5
• MDL Number: MFCD00031517
• PubChem SID: 162083685; 24862800
• PubChem CID: 136289

CALCULATED PROPERTIES

• Acid pKa: 11.810709
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2936422
• LogD (pH = 7.4): 1.2936263
• Log P: 1.2936423
• Molar Refractivity: 48.4621 cm^3
• Polarizability: 16.937874 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71-73 °C(lit.); 71-73°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: FC6H3(NO2)NHCOCH3