Bis(1,5-cyclooctadiene)rhodium(I) trifluoromethanesulfonate - ≥99.95% metals basis , CAS No.99326-34-8

CAS: 99326-34-8 Cat. No.: B284034 Molecular Weight: 468.34 EC Number: 624-823-5 PubChem CID: 5702638

GRADE & PURITY ≥99.95% metals basis

Synonyms

Chiralyst P468 | [rh(cod)2]otf | SC10110 | bis-(1,5-cyclooctadien)-rhodium-(I)-trifluoromethanesulfonate | Bis(1,5-cyclooctadiene)rhodium(I)trifluoromethanesulfonate | DTXSID30420656 | AC-5523 | BIS(1,5-CYCLOOCTADIENE)RHODIUM TRIFLATE | Bis(1,5-cyclooctad

Storage

Room temperature,Argon charged

Shipped In

Normal

Overview

Application

Precatalysts for Asymmetric and Cross-Coupling Catalysis

Product class
M-C, Homogeneous Catalysts, Diene/Dienyl Ligands

Reaction type
Hydrogenation, Asymmetric Reactions, CH-Activation, Hydroformylation, Asymmetric Hydrogenation

Chemical properties

Chemical formula

C17H24F3O3SRh

Empirical formula

[Rh(cod)2]CF3SO3

Molecular weight

468.34

Metal

Rh

Theoretical metal content

22

Physical state

crystalline

Color

red

Metal purity

99.95

Specifications

Synonyms

Chiralyst P468 | [rh(cod)2]otf | SC10110 | bis-(1, 5-cyclooctadien)-rhodium-(I)-trifluoromethanesulfonate | Bis(1, 5-cyclooctadiene)rhodium(I)trifluoromethanesulfonate | DTXSID30420656 | AC-5523 | BIS(1, 5-CYCLOOCTADIENE)RHODIUM TRIFLATE | Bis(1, 5-cyclooctad

Specifications & Purity

≥99.95% metals basis

Legal Information

Product of Umicore

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥99.95% metals basis

Names and Identifiers

• Canonical Smiles: C1CC=CCCC=C1.C1CC=CCCC=C1.C(F)(F)(F)S(=O)(=O)[O-].[Rh]
• IUPAC Name: (1Z,5Z)-cycloocta-1,5-diene;rhodium;trifluoromethanesulfonate
• InChIKey: VUTUHLLWFPRWMT-QMDOQEJBSA-M
• INCHI: 1S/2C8H12.CHF3O3S.Rh/c2*1-2-4-6-8-7-5-3-1;2-1(3,4)8(5,6)7;/h2*1-2,7-8H,3-6H2;(H,5,6,7);/p-1/b2*2-1-,8-7-
• Isomeric SMILES: C1/C=C\CC/C=C\C1.C1/C=C\CC/C=C\C1.C(S(=O)(=O)[O-])(F)(F)F.[Rh]
• WGK Germany: 3
• PubChem CID: 5702638
• Molecular Weight: 468.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic sulfonic acids and derivatives
      • Subclass Organosulfonic acids and derivatives
        • Level5 Alkanesulfonic acids and derivatives
          • Level6 Alkanesulfonic acids
            • Level7 Trifluoromethanesulfonates

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic sulfonic acids and derivatives
• Subclass: Organosulfonic acids and derivatives
• Intermediate Tree Nodes: Alkanesulfonic acids and derivatives - Alkanesulfonic acids
• Direct Parent: Trifluoromethanesulfonates
• Alternative Parents: Sulfonyls Organosulfonic acids Methanesulfonates Trihalomethanes Organic transition metal salts Cycloalkenes Unsaturated aliphatic hydrocarbons Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides Organic anions
• Molecular Framework: Not available
• Substituents: Trifluoromethanesulfonate - Methanesulfonate - Organosulfonic acid - Sulfonyl - Trihalomethane - Cyclic olefin - Cycloalkene - Organic transition metal salt - Alkyl fluoride - Alkyl halide - Organic oxygen compound - Hydrocarbon derivative - Halomethane - Organic oxide - Organosulfur compound - Organofluoride - Organohalogen compound - Olefin - Unsaturated hydrocarbon - Unsaturated aliphatic hydrocarbon - Organic anion - Hydrocarbon - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as trifluoromethanesulfonates. These are alkanesulfonic acids, that contain a sulfonate group that is substituted with a trifluoromethyl group.
• 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 chloroform
• Sensitivity: Air Sensitive
• Melt Point(°C): 159°C
• Molecular Weight: 468.300 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 468.045 Da
• Monoisotopic Mass: 468.045 Da
• Topological Polar Surface Area: 65.600 Ų
• Heavy Atom Count: 25
• Formal Charge: -1
• Complexity: 217.000
• 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: 4

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