N-(5-chloro-4-fluoro-2-nitrophenyl)acetamide

• ChemBase ID: 94145
• Molecular Formular: C8H6ClFN2O3
• Molecular Mass: 232.5962432
• Monoisotopic Mass: 232.00509796
• SMILES: N(c1c(cc(c(c1)Cl)F)[N+](=O)[O-])C(=O)C
• Canonical SMILES: CC(=O)Nc1cc(Cl)c(cc1[N+](=O)[O-])F
• InChI: InChI=1S/C8H6ClFN2O3/c1-4(13)11-7-2-5(9)6(10)3-8(7)12(14)15/h2-3H,1H3,(H,11,13)
• InChIKey: PFFDKLGOPDBQQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloro-4-fluoro-2-nitrophenyl)acetamide
• IUPAC Traditional name: N-(5-chloro-4-fluoro-2-nitrophenyl)acetamide
• Synonyms: 5'-Chloro-4'-fluoro-2'-nitroacetanilide; 5'-Chloro-4'-fluoro-2'-nitroacetanilide; 5'-氯-4'-氟-2'-硝基乙酰苯胺

Database IDs

• CAS Number: 81962-58-5
• MDL Number: MFCD00024581
• PubChem SID: 162080800
• PubChem CID: 2773811

CALCULATED PROPERTIES

• Acid pKa: 11.131992
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.897686
• LogD (pH = 7.4): 1.8976105
• Log P: 1.897687
• Molar Refractivity: 52.2627 cm^3
• Polarizability: 18.951986 Å^3
• Polar Surface Area: 72.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109-112°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 98%