meso-Tetrakis(4-chlorophenyl)porphyrin-Fe(III)chloride CAS#: 36965-70-5; ChemWhat Code: 379869
Identification
| Product Name | meso-Tetrakis(4-chlorophenyl)porphyrin-Fe(III)chloride |
| IUPAC Name | 5,10,15,20-tetrakis(4-chlorophenyl)-21,23-dihydroporphyrin;trichloroiron |
| Molecular Structure |  |
| CAS Registry Number | 36965-70-5 |
| Synonyms | 36965-70-5 5,10,15,20-tetrakis(p-chlorophenyl)porphyrin iron(III) chloride meso-Tetrakis(4-chlorophenyl)porphyrin-Fe(III)chloride YSWG545 A918142 |
| Molecular Formula | C44H26Cl7FeN4 |
| Molecular Weight | 914.7 |
| InChI | InChI=1S/C44H26Cl4N4.3ClH.Fe/c45-29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(46)12-4-26)37-21-23-39(51-37)44(28-7-15-32(48)16-8-28)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(47)14-6-27;;;;/h1-24,49,52H;3*1H;/q;;;;+3/p-3 |
| InChI Key | NHYPGHVTVBOYNQ-UHFFFAOYSA-K |
| Isomeric SMILES | C1=CC(=CC=C1C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)Cl)C8=CC=C(C=C8)Cl)C=C4)C9=CC=C(C=C9)Cl)N3)Cl.Cl[Fe](Cl)Cl |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| CN108947846 | A preparing method of p-nitroacetophenone | 2018 |
| CN108997144 | Method of catalyzing trifluoro-ethylation of aromatic primary amine by ferriporphyrin | 2018 |
| CN106083867 | Method for preparing modified metalloporphyrin and application thereof in catalytic oxidation desulfurization | 2016 |
Physical Data
| Appearance | Purple powder |
| Melting Point, °C | Solvent (Melting Point) |
| 300 | dichloromethane, methanol |
| Description (Association (MCS)) | Comment (Adsorption (MCS)) | Partner (Association (MCS)) |
| Adsorption | carbon black | |
| SAdsorption to title compound | sorption diagram | oxygen |
Spectra
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Signals, cm-1 |
| Bands | potassium bromide | |
| Bands | KBr | 384 |
| Bands |
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) | Comment (UV/VIS Spectroscopy) | Absorption Maxima (UV/VIS), nm |
| dichloromethane | 380, 415, 510 | ||
| benzene | 419.5 | ||
| dichloromethane | 408 | ||
| dichloromethane | 417, 509, 511 | ||
| CHCl3 | 420.7 nm – 652.1 nm | ||
| dichloromethane | 420.5, 509.4, 573 | ||
| Band assignment | benzene | 420.7 nm – 653.1 nm |
Route of Synthesis (ROS)
| Conditions | Yield |
| In dichloromethane; water at 25℃; for 30h; Experimental Procedure The metal porphyrin (Formula 1, M = Fe, R1 = R2 = R4 = R5 = H, R3 = Cl) was dissolved in methylene chloride(0.3 wt%) as solution 1,While 2 moles of sodium tetrafluoroborate was dissolved in deionized water (1 wt%) as solution 2,Solution 1 was added to solution 2,The mixture was stirred at 25 ° C for 30 hours,The separation solution was separated by a separatory funnel,Further reforming of the metal porphyrin (Formula 2, M = Fe, L = BF4-, R1 = R2 = R4 = R5 = H, R3 = Cl)Yield 89%. | 89% |
Safety and Hazards
| GHS Hazard Statements | Not Classified |
| For more detailed information, please visit ECHA C&L website |
| Source: European Chemicals Agency (ECHA) License Note: Use of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: “Source: European Chemicals Agency, http://echa.europa.eu/”. Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page. License URL: https://echa.europa.eu/web/guest/legal-notice Record Name: (1-Cyano-2-ethoxy-2-oxoethylidenaminooxy)dimethylamino-morpholino-carbenium hexafluorophosphate URL: https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/213446 Description: The information provided here is aggregated from the “Notified classification and labelling” from ECHA’s C&L Inventory. Read more: https://echa.europa.eu/information-on-chemicals/cl-inventory-database. |
Other Data
| Transportation | Under the room temperature and away from light |
| HS Code | |
| Storage | Under the room temperature and away from light |
| Shelf Life | 1 year |
| Market Price |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 841.813 |
| logP | 18.112 |
| HBA | 4 |
| HBD | 0 |
| Matching Lipinski Rules | 2 |
| Veber rules component | |
| Polar Surface Area (PSA) | 19.72 |
| Rotatable Bond (RotB) | 4 |
| Matching Veber Rules | 2 |
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Approved Manufacturers | |
| Warshel Chemical Ltd | http://www.warshel.com/ |
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