(1,5-Cyclooctadiene)bis(methyldiphenylphosphine)iridium(I) hexafluorophosphate - ≥97% , CAS No.38465-86-0

CAS: 38465-86-0 Cat. No.: C129171 Molecular Weight: 845.79 EC Number: 623-615-1 PubChem CID: 5702663

GRADE & PURITY ≥97%

Synonyms

(1,5-cyclooctadiene)bis(methyldiphenylphosphine)iridium(I)hexafluorophosphate | (1,5-Cyclooctadiene)bis(methyldiphenylphosphine)iridium(I) hexafluorophosphate, 97% | SC10643 | (1Z,5Z)-cycloocta-1,5-diene;iridium;methyl(diphenyl)phosphane;hexafluorophospha

Storage

Room temperature

Shipped In

Normal

Overview

Catalyst for isomerization of allylic alcohols and ethers; hydrogenation.

Specifications

Synonyms

(1, 5-cyclooctadiene)bis(methyldiphenylphosphine)iridium(I)hexafluorophosphate | (1, 5-Cyclooctadiene)bis(methyldiphenylphosphine)iridium(I) hexafluorophosphate, 97% | SC10643 | (1Z, 5Z)-cycloocta-1, 5-diene;iridium;methyl(diphenyl)phosphane;hexafluorophospha

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488195603
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195603
• Canonical Smiles: CP(C1=CC=CC=C1)C2=CC=CC=C2.CP(C1=CC=CC=C1)C2=CC=CC=C2.C1CC=CCCC=C1.F[P-](F)(F)(F)(F)F.[Ir]
• IUPAC Name: (1Z,5Z)-cycloocta-1,5-diene;iridium;methyl(diphenyl)phosphane;hexafluorophosphate
• InChIKey: MUHONFFTSOCMDH-JXNOXZOESA-N
• INCHI: 1S/2C13H13P.C8H12.F6P.Ir/c2*1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-2-4-6-8-7-5-3-1;1-7(2,3,4,5)6;/h2*2-11H,1H3;1-2,7-8H,3-6H2;;/q;;;-1;/b;;2-1-,8-7-
• Isomeric SMILES: CP(C1=CC=CC=C1)C2=CC=CC=C2.CP(C1=CC=CC=C1)C2=CC=CC=C2.C1/C=C\CC/C=C\C1.F[P-](F)(F)(F)(F)F.[Ir]
• WGK Germany: 3
• PubChem CID: 5702663
• Molecular Weight: 845.79

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Organic phosphines and derivatives Organic transition metal salts Cycloalkenes Unsaturated aliphatic hydrocarbons Organopnictogen compounds Hydrocarbon derivatives Organic anions
• Molecular Framework: Not available
• Substituents: Monocyclic benzene moiety - Phosphine - Organic transition metal salt - Cycloalkene - Cyclic olefin - Organopnictogen compound - Unsaturated aliphatic hydrocarbon - Unsaturated hydrocarbon - Hydrocarbon derivative - Organophosphorus compound - Olefin - Organic anion - Hydrocarbon - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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

• Solubility: Soluble in acetone
• Sensitivity: Air Sensitive
• Melt Point(°C): 224°C
• Molecular Weight: 845.800 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 846.172 Da
• Monoisotopic Mass: 846.172 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 44
• Formal Charge: -1
• Complexity: 272.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 5

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