IdentificationPhysical DataSpectraRoute of Synthesis (ROS)Safety and HazardsOther Data
Identification
Product Name5,10,15,20-TETRAKIS(4-METHOXYPHENYL)-21H,23H-PORPHINE IRON(III) CHLORIDEIUPAC Nameiron(3+);methoxybenzene;10,15,20-tris(4-methoxyphenyl)-21,22-dihydroporphyrin;dichlorideMolecular StructureCAS Registry Number 36995-20-7MDL NumberMFCD00012405Synonyms36995-20-7Iron(3+);methoxybenzene;10,15,20-tris(4-methoxyphenyl)-21,22-dihydroporphyrin;dichloride5,10,15,20-Tetrakis(4-methoxyphenyl)-21H,23H-porphine iron(III) chlorideYSWG546DB-049051Molecular FormulaC48H39Cl2FeN4O4Molecular Weight862.6InChIInChI=1S/C41H32N4O3.C7H7O.2ClH.Fe/c1-46-30-12-4-25(5-13-30)39-33-18-10-28(42-33)24-29-11-19-34(43-29)40(26-6-14-31(47-2)15-7-26)36-21-23-38(45-36)41(37-22-20-35(39)44-37)27-8-16-32(48-3)17-9-27;1-8-7-5-3-2-4-6-7;;;/h4-24,42-43H,1-3H3;3-6H,1H3;2*1H;/q;-1;;;+3/p-2InChI KeyZKOPIALJZKUWLE-UHFFFAOYSA-L Isomeric SMILESCOC1=CC=C=C1.COC1=CC=C(C=C1)C2=C3C=CC(=CC4=CC=C(N4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)OC)C8=CC=C(C=C8)OC)N3...
Patent InformationPatent IDTitlePublication DateCN108947846A preparing method of p-nitroacetophenone2018CN106083867Method for preparing modified metalloporphyrin and application thereof in catalytic oxidation desulfurization2016
Physical Data
AppearanceDark blue or purple powder
Melting Point, °C Solvent (Melting Point) 300dichloromethane, methanol
Description (Association (MCS))Partner (Association (MCS))AdsorptioncarbonAdsorption to title compoundoxygen
Spectra
Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Temperature (NMR Spectroscopy), °C Frequency (NMR Spectroscopy), MHzChemical shifts, Spectrum1Hchloroform-d1400.1Spectrum1Hnot given251Hchloroform-d126
Description (IR Spectroscopy)Solvent (IR Spectroscopy)Bands, Spectrumpotassium bromideBandspotassium bromideBandsBandsKBrSpectrumnujolBandsnujol
Description (UV/VIS Spectroscopy)Solvent (UV/VIS Spectroscopy)Absorption Maxima (UV/VIS), nmSpectrumdichloromethane385, 422, 513, 578, 700Band assignmentdichloromethane421, 511, 572, 698Spectrumtetrahydrofuran414, 578, 620Spectrumsupporting information425, 502, 581, 695423.5420, 509, 572
Route of Synthesis (ROS)
Route of Synthesis (ROS) of 5,10,15,20-TETRAKIS(4-METHOXYPHENYL)-21H,23H-PORPHINE IRON(III) CHLORIDE CAS# 36995-20-7
ConditionsYieldStage #1: 5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin; iron(II) chloride In tetrahydrofuran for 20h; Reflux; Inert atmosphere; Darkness;Stage #2: With air In tetrahydrofuran at 20℃; for 0.333333h; Darkness;Experimental Procedure General procedure: The corresponding free-base porphyrin 2 and FeCl2 were dissolved in dry THF and the reaction mixture thus obtained was refluxed under argon and under protection from light for 20 h. After cooling of the solution to room temperature, the mixture was exposed to open air under further stirring for 20 min. The solvent was evaporated and the obtained residue was purified by flash chromatography on silica gel, using CH2Cl2/MeOH as mobile phase, in order to remove unreacted FeCl2. Observation of decay of Soret peak in measured UV-vis spectra permitted to monitor completion of iron insertion.20a90%
Safety and Hazards
GHS Hazard StatementsNot Classified
Other Data
Shelf Life1 yearMarket Price
DruglikenessLipinski rules componentMolecular Weight824.138logP15.284HBA4HBD0Matching Lipinski Rules2Veber rules componentPolar Surface Area (PSA)56.64Rotatable Bond (RotB)8Matching Veber Rules2
Use Pattern5,10,15,20-TETRAKIS(4-METHOXYPHENYL)-21H,23H-PORPHINE IRON(III) CHLORIDE is a metalloporphyrin compound with unique optical, electrochemical, and catalytic properties. It is primarily used in the following areas.This metalloporphyrin compound is commonly used as a catalyst in oxidation reactions.
https://www.chemwhat.com/5101520-tetrakis4-methoxyphenyl-21h23h-porphine-ironiii-chloride-cas-36995-20-7/
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