5,10,15,20-TETRAKIS(4-METHOXYPHENYL)-21H,23H-PORPHINE IRON(III) CHLORIDE CAS#: 36995-20-7; 凯望编码 (ChemWhat Code): 379755

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

英文名5,10,15,20-TETRAKIS(4-METHOXYPHENYL)-21H,23H-PORPHINE IRON(III) CHLORIDE
IUPAC Nameiron(3+);methoxybenzene;10,15,20-tris(4-methoxyphenyl)-21,22-dihydroporphyrin;dichloride
分子结构5101520-TETRAKIS4-METHOXYPHENYL-21H23H-PORPHINE-IRONIII-CHLORIDE-CAS-36995-20-7
CAS编号 36995-20-7
MDL NumberMFCD00012405
别名36995-20-7
Iron(3+);methoxybenzene;10,15,20-tris(4-methoxyphenyl)-21,22-dihydroporphyrin;dichloride
5,10,15,20-Tetrakis(4-methoxyphenyl)-21H,23H-porphine iron(III) chloride
YSWG546
DB-049051
分子式C48H39Cl2FeN4O4
分子量862.6
InChIInChI=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-2
InChI KeyZKOPIALJZKUWLE-UHFFFAOYSA-L 
Isomeric SMILESCOC1=CC=[C-]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.[Cl-].[Cl-].[Fe+3]  
Patent Information
Patent IDTitlePublication Date
CN108947846A preparing method of p-nitroacetophenone2018
CN106083867Method 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))
Adsorptioncarbon
Adsorption to title compoundoxygen

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Temperature (NMR Spectroscopy), °C Frequency (NMR Spectroscopy), MHz
Chemical shifts, Spectrum1Hchloroform-d1400.1
Spectrum1Hnot given25
1Hchloroform-d126
Description (IR Spectroscopy)Solvent (IR Spectroscopy)
Bands, Spectrumpotassium bromide
Bandspotassium bromide
Bands
BandsKBr
Spectrumnujol
Bandsnujol
Description (UV/VIS Spectroscopy)Solvent (UV/VIS Spectroscopy)Absorption Maxima (UV/VIS), nm
Spectrumdichloromethane385, 422, 513, 578, 700
Band assignmentdichloromethane421, 511, 572, 698
Spectrumtetrahydrofuran414, 578, 620
Spectrumsupporting information425, 502, 581, 695
423.5
420, 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
Route of Synthesis (ROS) of 5,10,15,20-TETRAKIS(4-METHOXYPHENYL)-21H,23H-PORPHINE IRON(III) CHLORIDE CAS# 36995-20-7
ConditionsYield
Stage #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.20a		90%

Safety and Hazards

GHS Hazard StatementsNot Classified

Other Data

Shelf Life1 year
Market Price
Druglikeness
Lipinski rules component
分子量824.138
logP15.284
HBA4
HBD0
Matching Lipinski Rules2
Veber rules component
Polar Surface Area (PSA)56.64
Rotatable Bond (RotB)8
Matching Veber Rules2
Use Pattern
5,10,15,20-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.

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