IdentificationPhysical DataSpectraRoute of Synthesis (ROS)Safety and HazardsOther Data
Identification
Product Name2,7-dinitropyrene-4,5,9,10-tetraoneIUPAC NameMolecular StructureCAS Registry Number 2151811-65-1Molecular FormulaC16H4N2O8Molecular Weight352.21InChIInChI KeyCanonical SMILES
Physical Data
Appearance
Spectra
Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Temperature (NMR Spectroscopy), °C Frequency (NMR Spectroscopy), MHzChemical shifts, Spectrum1Hdimethylsulfoxide-d624.84300Chemical shifts13Cdimethylsulfoxide-d6500
2,7-dinitropyrene-4,5,9,10-tetraone CAS#： 2151811-65-1 NMR
Description (IR Spectroscopy)Solvent (IR Spectroscopy)Temperature (IR Spectroscopy), °CBandspotassium bromide
Description (UV/VIS Spectroscopy)Solvent (UV/VIS Spectroscopy)N,N-dimethyl-formamide279, 343Absorption maximaH2O, NaOH
Route of Synthesis (ROS)
Route of 2,7-dinitropyrene-4,5,9,10-tetraone CAS#： 2151811-65-1
ConditionsYieldWith sulfuric acid; nitric acid at 85℃; for 0.75h; Cooling with ice;82%With sulfuric acid; nitric acid at 90℃; for 2h;75.6%With sulfuric acid; nitric acid at 90℃;75.6%With sulfuric acid; nitric acid at 90℃;75.6 %1.2 2) Synthesis of 2,7-dinitro-4,5,9,10-tetrahydropyrene-4,5,9,10-tetrone (III):Weigh 4,5,9,10-tetrahydropyrene-4,5,9,10-tetrone(II, 5g, 3.8mmol) into a 250mL two-necked round bottom flask,Concentrated sulfuric acid (50 mL) was added, and then fuming nitric acid (50 mL) was slowly added dropwise in an ice bath. The device is placed in an oil bath at 85°C and refluxed for 45 minutes. After the reaction solution is cooled to room temperature, it is poured into a beaker with ice.After the ice is completely melted, suction filter, and the filter cake is washed with water.It was dried in vacuum at room temperature to obtain a pale yellow solid 2,7-dinitro-4,5,9,10-tetrahydropyrene-4,5,9,10-tetrone(III) (5.48 g, yield 82%).
Safety and Hazards
No data available
Other Data
TransportationUnder the room temperature and away from lightHS CodeStorageUnder the room temperature and away from lightShelf Life1 yearMarket Price
DruglikenessLipinski rules componentMolecular Weight352.216logP2.038HBA4HBD0Matching Lipinski Rules4Veber rules componentPolar Surface Area (PSA)159.92Rotatable Bond (RotB)2Matching Veber Rules1
Toxicity/Safety PharmacologyQuantitative Results
Use Pattern2,7-dinitropyrene-4,5,9,10-tetraone CAS#： 2151811-65-1 is used as a OLED material
https://www.chemwhat.com/27-dinitropyrene-45910-tetraone-cas%ef%bc%9a-2151811-65-1/
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