149613-53-6

Basic information

• Product Name: Ir(H)2(OCH₂CF₃)(P(C(CH₃)3)2C₆H₅)2
• CAS NO: 149613-53-6
• Molecular Weight: 737.889
• Mol File: 149613-53-6.mol
• Article Data: 2

Chemical Properties

• CAS DataBase Reference: Ir(H)2(OCH₂CF₃)(P(C(CH₃)3)2C₆H₅)2(CAS DataBase Reference)
• NIST Chemistry Reference: Ir(H)2(OCH₂CF₃)(P(C(CH₃)3)2C₆H₅)2(149613-53-6)
• EPA Substance Registry System: Ir(H)2(OCH₂CF₃)(P(C(CH₃)3)2C₆H₅)2(149613-53-6)

Safety Data

• Hazardous Substances Data: 149613-53-6(Hazardous Substances Data)

Upstream product

• 61663-64-7 Ir(H)2Cl(P(t)Bu₂Ph)2 
• 420-87-1 sodium 2,2,2-trifluoroethanolate 

Downstream Products

• 32673-25-9 di(tertbutyl)phenylphosphine 
• 61663-67-0 pentahydridobis(phenyldi-t-butylphosphine)iridium(V) 

Relevant articles and documents

Identification of an elusive catalyst: IrH(η2-C6H4PtBu2) (Cl) (PtBu2Ph) as a precursor for C=C bond migration

The catalytic isomerization of allylbenzene to cis/trans-β-Me styrene in solutions containing Ir(III) hydride halide, hydrido hydroxide and hydrido alkoxide Ir(H)2X(PtBu2Ph)2 (X=F, Cl, Br, I, OH, OCH2CF3) is described. Large variations in isomerization rate (kobs) are found to correlate with the electron donating ability (π+σ) of the X ligand: the rate is enhanced by more effective donation by the X ligands. A number of kinetic studies and phosphine exchange experiments utilizing a deuterium labeled phosphine, PtBu2(d5)Ph, indicate that the active isomerization catalyst is a 14-valence-electron Ir(III) species derived from the ortho-metallated complex, IrH(η2-C6H4PtBu 2)-(X)(PtBu2Ph), by phosphine dissociation. Using IrH(η2-C6H4PtBu 2)(Cl)(PtBu2Ph) as a catalyst precursor, the catalytic isomerization of α,α-d2-allylbenzene in the presence of an excess of 4-allyl anisole has yielded primarily d1cis/trans-β-Me styrene, which confirms that the isomerization proceeds via an insertion-elimination mechanism of a metal hydride bond.