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Merck

29590

(1,5-Cyclooctadiene)(pyridine)(tricyclohexylphosphine)-iridium(I) hexafluorophosphate

≥99.0% (C)

Synonym(s):

[Ir(cod)(PCy3)(py)]PF6, (1,5-Cyclooctadiene)(pyridine)(tricyclohexylphosphine)-Ir(I) PF6, Crabtree’s catalyst, Iridium(I) hexafluorophosphate (1,5-Cyclooctadiene)-(pyridine)-(tricyclohexylphosphine) complex, [Ir(cod)(PCy3)(py)]PF6

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About This Item

Empirical Formula (Hill Notation):
C31H50F6IrNP2
CAS Number:
64536-78-3
Molecular Weight:
804.89
NACRES:
NA.22
PubChem Substance ID:
57648382
UNSPSC Code:
12161600
MDL number:
MFCD00075097

Key Documents

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InChI

1S/C18H33P.C8H12.C5H5N.F6P.Ir/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-4-6-8-7-5-3-1;1-2-4-6-5-3-1;1-7(2,3,4,5)6;/h16-18H,1-15H2;1-2,7-8H,3-6H2;1-5H;;/q;;;-1;+1/b;2-1-,8-7-;;;

SMILES string

[Ir+].c1ccncc1.F[P-](F)(F)(F)(F)F.C2CC=CCCC=C2.C3CCC(CC3)P(C4CCCCC4)C5CCCCC5

InChI key

UJXHUUQZACSUOG-KJWGIZLLSA-N

assay

≥99.0% (C)

reaction suitability

core: iridium, reagent type: catalyst

mp

175 °C (dec.) (lit.)

Quality Level

100

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Packaging

Bottomless glass bottle. Contents are inside inserted fused cone.

Other Notes

Catalyst for the homogeneous hydrogenation of olefins

pictograms

Exclamation mark
GHS07

signalword

Warning

Hazard Classifications

Eye Irrit. 2 - Skin Irrit. 2 - STOT SE 3

target_organs

Respiratory system

Storage Class

11 - Combustible Solids

wgk

WGK 3

flash_point_f

Not applicable

flash_point_c

Not applicable

ppe

dust mask type N95 (US), Eyeshields, Gloves

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Certificates of Analysis (COA)

Lot/Batch Number
BCCL9368
BCCH2295
BCCF8530
BCCD0401
BCBV7578

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R.H. Crabtree et al.
Journal of the American Chemical Society, 104, 6994-6994 (1982)
Krel, M.; Lallemand, J.-Y.; Guillou, C.
Synlett, 2043-2043 (2005)
Barry M Trost et al.
Journal of the American Chemical Society, 127(13), 4763-4776 (2005-03-31)
A wide variety of diynols containing tertiary, secondary, and primary propargylic alcohols undergo a cycloisomerization reaction to form dienones and dienals in the presence of a catalytic amount of [CpRu(CH(3)CN)(3)]PF(6). The formation of five- and six-membered rings is possible using
Eric Clot et al.
Journal of the American Chemical Society, 126(28), 8795-8804 (2004-07-15)
[H2Ir(OCMe2)2L2]BF4 (1) (L = PPh3), a preferred catalyst for tritiation of pharmaceuticals, reacts with model substrate 2-(dimethylamino)pyridine (py-NMe2; py = 2-pyridyl) to give chelate carbene [H2Ir(py-N(Me)CH=)L2]BF4 (2a) via cyclometalation, H2 loss, and reversible alpha-elimination. Agostic intermediate [H2Ir(py-N(Me)CH2-H)L2]BF4) (4a), seen by
J.M. Brown
Angewandte Chemie (International Edition in English), 99, 169-169 (1987)
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