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IdentificationPhysical DataSpectraRoute of Synthesis (ROS)Safety and HazardsOther Data

Identification

Product Name5'-(4-amino-2,3,5,6-tetrafluorophenyl)-2,2'',3,3'',5,5'',6,6''-octafluoro--4,4''-diamine IUPAC NameMolecular StructureCAS Registry Number 1872200-99-1SynonymsMolecular FormulaC24H18F3N3Molecular Weight405.422InChIInChI Key

Patent InformationPatent IDTitlePublication DateCN115286516Ligand, covalent organic framework material, SWCNT/COF-ET59 composite film and application2022

Physical Data

Appearance

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Temperature (NMR Spectroscopy), °C Frequency (NMR Spectroscopy), MHzChemical shifts1Hchloroform-d1Chemical shifts13Cchloroform-d1

5'-(4-amino-2,3,5,6-tetrafluorophenyl)-2,2'',3,3'',5,5'',6,6''-octafluoro--4,4''-diamine CAS#: 1872200-99-1 NMR

Route of Synthesis (ROS)

ConditionsYieldWith tetrakis(triphenylphosphine) palladium(0); potassium carbonate In tetrahydrofuran; water at 100℃; Schlenk technique; Inert atmosphere;40%Experimental Procedure Add in sequence to a 500mL round bottom Schlenk bottle 150mL tetrahydrofuran, 50mL water, 2,4,6-trifluoro-1,3,5-tribromobenzene (2g, 6.37mmol),4-aminophenylboronic acid (2.97g, 25.48mmol),Potassium carbonate (29.85g, 254.96mmol)and tetrakis(triphenylphosphine)palladium (624mg, 0.637mmol),Reflux at 100°C for 24h under nitrogen protection,After the reaction, the reaction system was cooled to 25°C.Pour into 150mL ethyl acetate,After the solid precipitated, it was filtered,The mother liquor was washed twice with brine, 100 mL each time, then dried over sodium sulfate, filtered, and spin-dried. A mixed solvent of petroleum ether/ethyl acetate with a volume ratio of 1:1 was used as an eluent for silica gel column chromatography to obtain 0.87 g of a white solid, which is a ligand for the preparation of covalent organic framework materials, with a yield of 40%.erimental Procedure 1.3 3) Synthesis of 2,7-diamino-4,5,9,10-tetrahydropyrene-4,5,9,10-tetrone (I-2):Put 2,7-dinitro-4,5,9,10-tetrahydropyrene-4,5,9,10-tetrone(III, 1g, 2.8mmol) in a 500mL two-necked flask, add sodium hydroxide (8.9g, 224mmol), water (150mL ) And sodium dithionite (4.4g, 25.5mmol),Heat to 50 in an oil bath, stir for 15min,The reaction mixture was poured into saturated ammonium chloride solution (500 mL), filtered and washed with water until the filtrate was colorless to obtain a black powder, which was dried under vacuum at room temperature overnight.To obtain a crude product, the crude product (457mg), dichlorodicyanobenzoquinone (1.5g) and methanol (30mL) were mixed,Stir for 15h in 35 oil bath,The reaction solution was diluted with ethyl acetate (60 mL), filtered with suction,Washing with ethyl acetate gave a black solid (442 mg, yield 54%).97%

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 Weight405.422logP5.874HBA3HBD3Matching Lipinski Rules3Veber rules componentPolar Surface Area (PSA)0Rotatable Bond (RotB)3Matching Veber Rules2

Toxicity/Safety PharmacologyQuantitative Results

Use Pattern5'-(4-amino-2,3,5,6-tetrafluorophenyl)-2,2'',3,3'',5,5'',6,6''-octafluoro--4,4''-diamine CAS#: 1872200-99-1 is used as a COF/MOF ligand.
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