meso-Tetratolylporphyrin-Fe(III)chloride CAS#: 19496-18-5; ChemWhat Code: 178373
Identification
| Product Name | meso-Tetratolylporphyrin-Fe(III)chloride CAS#: 19496-18-5 |
| IUPAC Name | |
| Molecular Structure |  |
| CAS Registry Number | 19496-18-5 |
| Synonyms | 21H,23H-Porphine, 5,10,15,20-tetrakis(4-methylphenyl)-, iron(3+) salt, hydrochloride (1:1:1) [ACD/Index Name] Chlorure 5,10,15,20-tétrakis(4-méthylphényl)porphine-21,23-diide de fer(3+) (1:1:1) [French] [ACD/IUPAC Name] Eisen(3+)chlorid-5,10,15,20-tetrakis(4-methylphenyl)porphin-21,23-diid (1:1:1) [German] [ACD/IUPAC Name] Iron(3+) chloride 5,10,15,20-tetrakis(4-methylphenyl)porphine-21,23-diide (1:1:1) [ACD/IUPAC Name] 19496-18-5 [RN] 5,10,15,20-Tetra(4-methylphenyl)-21H,23H-porphine iron(III) chloride MESO-TETRATOLYLPORPHYRIN-FE(III)CHLORIDE |
| Molecular Formula | C48H36ClFeN4 |
| Molecular Weight | 760.124 |
Physical Data
| Appearance | Dark blue or purple solid crystals |
| Melting Point, °C | Solvent (Melting Point) |
| 300 | dichloromethane |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Temperature (NMR Spectroscopy), °C |
| Spectrum | 1H | chloroform-d1 | |
| Spectrum | 1H | (2)H8-toluene | -80 |
| Spectrum | 1H | CDCl3 | -60 |
| 1H | CDCl3 | 21 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Comment (IR Spectroscopy) |
| Spectrum | potassium bromide | |
| Bands | potassium bromide | 14.85 – 54.85 |
| Bands | KBr | 450 cm**-1 – 4000 cm**-1 |
| Bands | KBr | |
| Bands | potassium bromide | 300 cm**-1 – 1700 cm**-1 |
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) | Comment (UV/VIS Spectroscopy) | Absorption Maxima (UV/VIS), nm |
| Spectrum | dichloromethane | 381, 418, 511 | |
| Spectrum | |||
| Spectrum | benzene | 421 | |
| dichloromethane | 418, 452, 511 | ||
| Band assignment | CHCl3 | 418 nm – 695 nm | |
| Band assignment | benzene | 418.4 nm – 685.6 nm |
Route of Synthesis (ROS)
| Conditions | Yield |
| Stage #1: 5,10,15,20-tetra(p-tolyl)porphyrin With iron(II) chloride tetrahydrate In N,N-dimethyl-formamide for 0.5h; Stage #2: With hydrogenchloride In water at 50 – 60℃; | 90.4% |
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 room temperature 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 | 760.141 |
| logP | 17.372 |
| HBA | 4 |
| HBD | 0 |
| Matching Lipinski Rules | 2 |
| Veber rules component | |
| Polar Surface Area (PSA) | 19.72 |
| Rotatable Bond (RotB) | 7 |
| Matching Veber Rules | 2 |
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Approved Manufacturers | |
| Warshel Chemical Ltd | http://www.warshel.com/ |
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