111320-43-5

Basic information

• Product Name: (Cp)iron(carbonyl){P(O(phenyl))3}{η1-(E)-COC(methyl)C(CH(methyl)2)methyl}
• CAS NO: 111320-43-5
• Molecular Weight: 584.432
• Mol File: 111320-43-5.mol
• Article Data: 1

Chemical Properties

• CAS DataBase Reference: (Cp)iron(carbonyl){P(O(phenyl))3}{η1-(E)-COC(methyl)C(CH(methyl)2)methyl}(CAS DataBase Reference)
• NIST Chemistry Reference: (Cp)iron(carbonyl){P(O(phenyl))3}{η1-(E)-COC(methyl)C(CH(methyl)2)methyl}(111320-43-5)
• EPA Substance Registry System: (Cp)iron(carbonyl){P(O(phenyl))3}{η1-(E)-COC(methyl)C(CH(methyl)2)methyl}(111320-43-5)

Safety Data

• Hazardous Substances Data: 111320-43-5(Hazardous Substances Data)

Upstream product

• 1282-37-7 ferrocenium(III) tetrafluoroborate 
• 111237-29-7 {(Cp)iron(carbonyl){P(O(phenyl))3}{η2-(methyl)CCCH2O(methyl)}tetrafluoroborate 

Relevant articles and documents

New CpFeCO[P(OPh)3](η1-alkenyl) and CpFeCO[P(OPh)3](η1-alkenylacyl) complexes. Crystal and molecular structure of CpFeCO[P(OPh)3](η1-(E)-COC(CH2OMe)=C(Me)Ph) and an NMR method to assign alkenyl ligand structure

The reaction of [CpFeCO[P(OPh)3](η2-MeC≡CCH 2OMe)]BF4 with three nucleophiles is stereo- and regioselective, yielding CpFeCO[P(OPh)3](η1-(E)-C(CH2OMe)=C(Me)Nuc) (Nuc = Me, Ph, SC6H4Me). These complexes react with CO using [Cp2Fe]BF4 as an oxidative catalyst to yield CpFeCO[P-(OPh)3](η1-(E)-COC(CH 2OMe)=C(Me)Nuc). The alkenylacyl ligand is cleaved with excess oxidant in the presence of alcohol to yield (E)-RO2CC(CH2OMe)=C(Me)Nuc. The reaction of [CpFeCO[P-(OPh)3](η2-MeC≡C-i-Pr)]BF4 with two nucleophiles is selective, yielding CpFeCO[P(OPh)3](η1-(Z)-C-(Me)=C(i-Pr)Me) and CpFeCO[P(OPh)3](η1-(E)-C(Me)=C(i-Pr)SPh), but is not regioselective for Nuc = phenyl, yielding both CpFeCO[P(OPh)3](η1-(E)-C(Me)=C(i-Pr)Ph) and CpFeCO[P(OPh)3](η1-(E)-C-(i-Pr)=C(Me)Ph). For these complexes, oxidatively catalyzed CO insertion reactions go with partial or complete Z-E isomerization of the double bond to yield a mixture of products. Examination of the 13C NMR spectra of previously prepared alkenyl complexes and the new complexes prepared here allow the formulation of two rules based on P-C coupling and chemical shift arguments that assign the structure of the tri- and tetrasubstituted alkenyl ligands in these types of complexes. The solid state structure of CpFeCO[P(OPh)3](η1-(E)-COC(CH2OMe)=C(Me)Ph) was determined by X-ray crystallography and supports these new rules. The molecule crystallizes in space group P1 with a = 13.318 (5) A?, b = 13.400 (3) A?, c = 10.460 (3) A?, α = 104.81 (2)°, β = 103.64 (2)°, γ = 108.10 (2)°, V = 1611 (1) A?3, and Z = 2.