(1,5-Cyclooctadiene)(methoxy)iridium dimer - ≥96% , CAS No.12148-71-9

CAS: 12148-71-9 Cat. No.: C119030 Molecular Weight: 662.86 EC Number: 628-411-6 PubChem CID: 53216975

GRADE & PURITY ≥96%

Synonyms

Chiralyst P663 | [Ir(OMe)(1,5-cod)]2 | AKOS015910292 | Di-?-methoxobis(1,5-cyclooctadiene)diiridium(I) | Di-mu-methoxobis(1,5-cyclooctadiene)diiridium(I) | Methoxy(cyclooctadiene)iridium(I) dimer | (1Z,5Z)-cycloocta-1,5-diene;iridium;methyloxidanium | SC1

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

A powerful C-H activated catalyst for the preparation of phenols from aromatic hydrocarbons

Used as a catalyst for the following reactions:

Preparation of heteroaromatic fused indole ring system as an inhibitor of HCV NS5B polymerase

Borination reaction/Suzuki Miyaura coupling reaction

Metalation Suzuki cross coupling reaction for the synthesis of aromatic and heteroaromatic groups

Tetraborate reaction

Asymmetric borohydride with high region and enantioselectivity

Orthosilylation of aryl ketones, benzaldehyde, and benzyl alcohol derivatives through C-H activation

Specifications

Synonyms

Chiralyst P663 | [Ir(OMe)(1, 5-cod)]2 | AKOS015910292 | Di-?-methoxobis(1, 5-cyclooctadiene)diiridium(I) | Di-mu-methoxobis(1, 5-cyclooctadiene)diiridium(I) | Methoxy(cyclooctadiene)iridium(I) dimer | (1Z, 5Z)-cycloocta-1, 5-diene;iridium;methyloxidanium | SC1

Specifications & Purity

≥96%

Legal Information

Product of Umicore

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 488201546
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488201546
• Canonical Smiles: C[OH2+].C[OH2+].C1CC=CCCC=C1.C1CC=CCCC=C1.[Ir].[Ir]
• IUPAC Name: (1Z,5Z)-cycloocta-1,5-diene;iridium;methyloxidanium
• InChIKey: MNKCGUKVRJZKEQ-MIXQCLKLSA-P
• INCHI: 1S/2C8H12.2CH4O.2Ir/c2*1-2-4-6-8-7-5-3-1;2*1-2;;/h2*1-2,7-8H,3-6H2;2*2H,1H3;;/p+2/b2*2-1-,8-7-
• Isomeric SMILES: C[OH2+].C[OH2+].C1/C=C\CC/C=C\C1.C1/C=C\CC/C=C\C1.[Ir].[Ir]
• WGK Germany: 3
• PubChem CID: 53216975
• Molecular Weight: 662.86
• Reaxy-Rn: 14520157

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Hydrocarbons
    • Class Unsaturated hydrocarbons
      • Subclass Olefins
        • Level5 Cyclic olefins
          • Level6 Cycloalkenes

• Kingdom: Organic compounds
• Superclass: Hydrocarbons
• Class: Unsaturated hydrocarbons
• Subclass: Olefins
• Intermediate Tree Nodes: Cyclic olefins
• Direct Parent: Cycloalkenes
• Alternative Parents: Organic transition metal salts Unsaturated aliphatic hydrocarbons Primary alcohols Hydrocarbon derivatives Organic cations
• Molecular Framework: Not available
• Substituents: Organic transition metal salt - Cycloalkene - Organic oxygen compound - Unsaturated aliphatic hydrocarbon - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Organic cation - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cycloalkenes. These are unsaturated monocyclic hydrocarbons having one endocyclic double bond.
• 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: Light, Air & Moisture & heat Sensitive
• Melt Point(°C): 154-179°C
• Molecular Weight: 666.900 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 666.179 Da
• Monoisotopic Mass: 668.182 Da
• Topological Polar Surface Area: 2.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 2
• Complexity: 82.100
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 4
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 4
• Covalently-Bonded Unit Count: 6

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