Pentamethylcyclopentadienyliridium(III) chloride,dimer - ≥98% , CAS No.12354-84-6

CAS: 12354-84-6 Cat. No.: P395902 Molecular Weight: 796.69 EC Number: 680-648-4

GRADE & PURITY ≥98%

Synonyms

Chiralyst P797 | iridium(3+);1,2,3,4,5-pentamethylcyclopenta-1,3-diene;tetrachloride | MMAGMBCAIFVRGJ-UHFFFAOYSA-J | Pentamethylcyclopentadienyliridium(III) dichloride dimer [MI] | IRIDIUM, DI-.MU.-CHLORODICHLOROBIS((1,2,3,4,5-.ETA.)-1,2,3,4,5-PENTAMETHYL

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Pentamethylcyclopentadienyliridium(III) chloride, dimer is utilized as a catalyst in cross-coupling and dimerization reactions.

Product class

M-C, Homogeneous Catalysts, Arene/Aryl Ligands

Reaction type

Hydrogenation, Allylic Alkylation, Asymmetric Reactions, CH-Activation, Asymmetric Hydrogenation, Oxidation

Chemical properties

Chemical formula

C20H30Cl4Ir2

Empirical formula

[Ir(C5Me5)Cl2]2

Molecular weight

796.70

Metal

Ir

Theoretical metal content

48

Physical state

powder

Color

red orange

Specifications

Synonyms

Chiralyst P797 | iridium(3+);1, 2, 3, 4, 5-pentamethylcyclopenta-1, 3-diene;tetrachloride | MMAGMBCAIFVRGJ-UHFFFAOYSA-J | Pentamethylcyclopentadienyliridium(III) dichloride dimer [MI] | IRIDIUM, DI-.MU.-CHLORODICHLOROBIS((1, 2, 3, 4, 5-.ETA.)-1, 2, 3, 4, 5-PENTAMETHYL

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: Cl[Ir]Cl.Cl[Ir]Cl.C[C]1[C](C)[C](C)[C](C)[C]1C.C[C]2[C](C)[C](C)[C](C)[C]2C
• IUPAC Name: iridium(3+);1,2,3,4,5-pentamethylcyclopenta-1,3-diene;tetrachloride
• InChIKey: MMAGMBCAIFVRGJ-UHFFFAOYSA-J
• INCHI: 1S/2C10H15.4ClH.2Ir/c2*1-6-7(2)9(4)10(5)8(6)3;;;;;;/h2*1-5H3;4*1H;;/q2*-1;;;;;2*+3/p-4
• Isomeric SMILES: C[C-]1C(=C(C(=C1C)C)C)C.C[C-]1C(=C(C(=C1C)C)C)C.[Cl-].[Cl-].[Cl-].[Cl-].[Ir+3].[Ir+3]
• WGK Germany: 3
• Molecular Weight: 796.69

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Hydrocarbons
    • Class Aromatic hydrocarbons

• Kingdom: Organic compounds
• Superclass: Hydrocarbons
• Class: Aromatic hydrocarbons
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic hydrocarbons
• Alternative Parents: Organic transition metal salts Organic metal halides Unsaturated hydrocarbons Organic chloride salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Not available
• Substituents: Aromatic hydrocarbon - Organic metal halide - Organic transition metal salt - Unsaturated hydrocarbon - Hydrocarbon derivative - Organic chloride salt - Organic salt - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aromatic hydrocarbons. These are aromatic compounds that are made up of carbon and hydrogen atoms only.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: air sensitive
• Molecular Weight: 796.700 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 796.031 Da
• Monoisotopic Mass: 796.036 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 72.400
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 8

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