meso-Tetra(2,6-dichlorophenyl)porphyrin-Zn(II) CAS#: 100506-72-7

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

Identification

Product Namemeso-Tetra(2,6-dichlorophenyl)porphyrin-Zn(II)
IUPAC Namezinc;5,10,15,20-tetrakis(2,6-dichlorophenyl)porphyrin-22,24-diide
Molecular StructureStructure of meso-Tetra(2,6-dichlorophenyl)porphyrin-Zn(II) CAS 100506-72-7
CAS Registry Number 100506-72-7
EINECS NumberNo data available
MDL NumberMFCD00274658
Beilstein Registry NumberNo data available
Synonyms5,10,15,20-tetrakis(4-pyridyl)porphyrin zinc(II)zinc-5,10,15,20-tetrakis(N-methylpyridinium-4-yl)porphyrin[zinc(II)(5,10,15,20-tetra(4-pyridyl)-21H,23H-porphine)]zinc(II) 5,10,15,20-tetra(4-pyridyl)-21H,23H-porphinezinc 5,10,15,20-tetra(4-pyridinyl)-21H,23H-porphyrin5,10,15,20-tetrakis(4′-pyridyl) zinc(II) porphyrin5,10,15,20-tetrakis(4-pyridinium)porphyrinato zinc
Molecular FormulaC44H20Cl8N4Zn
Molecular Weight953.6
InChIInChI=1S/C44H20Cl8N4.Zn/c45-21-5-1-6-22(46)37(21)41-29-13-15-31(53-29)42(38-23(47)7-2-8-24(38)48)33-17-19-35(55-33)44(40-27(51)11-4-12-28(40)52)36-20-18-34(56-36)43(32-16-14-30(41)54-32)39-25(49)9-3-10-26(39)50;/h1-20H;/q-2;+2
InChI KeyKQYNWKHJHNPMNO-UHFFFAOYSA-N
Canonical SMILESC1=CC(=C(C(=C1)Cl)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C([N-]5)C(=C6C=CC2=N6)C7=C(C=CC=C7Cl)Cl)C8=C(C=CC=C8Cl)Cl)C=C4)C9=C(C=CC=C9Cl)Cl)[N-]3)Cl.[Zn+2]
Patent Information
No data available

Physical Data

AppearanceWhite powder
SolubilityNo data available
Flash PointNo data available
Refractive indexNo data available
SensitivityNo data available

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Frequency (NMR Spectroscopy), MHz
Chemical shifts, Spectrum1Hchloroform-d1500
Chemical shifts1Hbenzene-d6
1Hdichloromethane-d2
Description (IR Spectroscopy)Solvent (IR Spectroscopy)Comment (IR Spectroscopy)
Spectrumnot given1200 cm**-1 – 1600 cm**-1
Description (Mass Spectrometry)
spectrum
MALDI (Matrix assisted laser desorption ionization), time-of-flight mass spectra (TOFMS), spectrum
Description (UV/VIS Spectroscopy)Solvent (UV/VIS Spectroscopy)Comment (UV/VIS Spectroscopy)Absorption Maxima (UV/VIS), nm
Band assignmentN,N-dimethyl-formamide405, 426, 559
Spectrumchloroform
Band assignmentchloroform405, 425, 557
Band assignmentwater559, 426, 405
Band assignmentN,N-dimethyl-formamide
dichloromethane420 nm – 550 nm

Route of Synthesis (ROS)

Route of Synthesis (ROS) of meso-Tetra(2,6-dichlorophenyl)porphyrin-Zn(II) CAS 100506-72-7
Route of Synthesis (ROS) of meso-Tetra(2,6-dichlorophenyl)porphyrin-Zn(II) CAS 100506-72-7
ConditionsYield
With N-Bromosuccinimide In N,N-dimethyl-formamide at 20℃; for 30h; Solvent; Temperature;86%
With N-Bromosuccinimide In methanol; chloroform for 0.833333h; Reflux;70%

Safety and Hazards

GHS Hazard StatementsNot 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

TransportationUnder the room temperature and away from light
HS CodeNo data available
StorageUnder the room temperature and away from light
Shelf Life2 years
Market PriceUSD
Druglikeness
Lipinski rules component
Molecular Weight953.684
HBA4
HBD0
Matching Lipinski Rules2
Veber rules component
Polar Surface Area (PSA)6.48
Rotatable Bond (RotB)4
Matching Veber Rules2
Use Pattern
meso-Tetra(2,6-dichlorophenyl)porphyrin-Zn(II) CAS#: 100506-72-7 is used as the intermediates of porphyrin class of compounds.

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