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QPhos

CAS 312959-24-3 ≥98%

QPhos | CAS 312959-24-3 | ≥98%

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Technical Specifications

CAS Number 312959-24-3
EC / EINECS Number 636-539-9
MDL Number MFCD03788940
SMILES P([C-]12C3=C4C5=C1[Fe+2]23451234C(C5C=CC=CC=5)5=C1(C1C=CC=CC=1)C2(C1C=CC=CC=1)=C3(C1C=CC=CC=1)[C-]45C1C=CC=CC=1)(C(C)(C)C)C(C)(C)C
InChI InChI=1S/C35H25.C13H22P.Fe/c1-6-16-26(17-7-1)31-32(27-18-8-2-9-19-27)34(29-22-12-4-13-23-29)35(30-24-14-5-15-25-30)33(31)28-20-10-3-11-21-28;1-12(2,3)14(13(4,5)6)11-9-7-8-10-11;/h1-25H;7-10H,1-6H3;/q2*-1;+2
InChIKey BOBUBHOXRCYKLI-UHFFFAOYSA-N
PubChem CID 24885299
Molecular Formula C₄₈H₄₇FeP
Molecular Weight 710.72 g/mol
Melting Point 220 °C(dec.)
Solubility Insoluble in water, soluble in common organic solvents
Purity ≥98%
Physical Form Orange to orange brownish crystalline solid
HS Code 2931.90
Shelf Life Retest period: 36 months from date of manufacture
Storage Conditions Store refrigerated (2–8 °C) in a tightly sealed container under inert gas (N₂ or Ar), protected from light

Product Description & Scientific Applications

QPhos (1,2,3,4,5-pentaphenyl-1'-(di-tert-butylphosphino)ferrocene) is a bulky, electron-rich ferrocenyl monophosphine, and unusually among ligands of that class it is described as air- and moisture-stable, stable in air even in solution.

Its five phenyl groups block facial binding of the lower ring to the metal, the coordination mode a biaryl ligand can adopt. In the comparison that reports this, it was three times more active than the biaryl ligand it was tested against.

Applications and Reactions

  • Amination of aryl halides: a general ligand for palladium-catalysed C–N coupling, named across the literature for catalytic activity with aryl halides and particularly aryl chlorides. High monoaryl-to-biaryl product ratios are reported, where competing systems require an excess of the amine.
  • Arylation of enolates: this is where the ligand has its own ground rather than a shared mention. Preformed Reformatsky reagents are arylated at room temperature with a catalyst from a palladium dibenzylideneacetone source and this ligand; zinc-amide enolates couple with aryl bromides at room temperature; a single-flask three-component coupling of ketone enolates reaches 85% at 2 mol% catalyst and 22 °C; and a Negishi variant couples aryl bromides with Reformatsky zinc enolates to give arylated esters and amides.
  • Alkylboronic acid coupling: reported as the first general procedure for coupling aryl halides with terminal alkylboronic acids without recourse to toxic or expensive bases.
  • A documented limit: in an indole synthesis from ammonia it was among six ligands giving no reaction.

Further Reading

Practical guidance on choosing a phosphine ligand for palladium- and nickel-catalysed cross-coupling in NorrChemica's Lab Journal: Phosphine Ligands for Cross-Coupling.

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Safety Information

Hazard Class Not regulated for transport
Transport Category Not classified as dangerous goods for transport (ADR/IATA/IMDG)
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