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713678

Sigma-Aldrich

1,5-Cyclooctadiene{[dibenzyl((4S,5S)-5-methyl-2-phenyl-4,5-dihydro-4-oxazolyl)methyl]dicyclohexylphosphinite κN:κP}iridium(I) tetrakis(3,5-bis(trifluoromethyl)phenyl)borate

97%

Synonym(s):

Ubaphox, [((4S,5S)-Cy2-Ubaphox)Ir(COD)]BARF

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About This Item

Empirical Formula (Hill Notation):
C77H70BF24IrNO2P
CAS Number:
583844-38-6
Molecular Weight:
1731.35
MDL number:
MFCD06658139
UNSPSC Code:
12352101
PubChem Substance ID:
329763209
NACRES:
NA.22

assay

97%

form

powder

optical purity

ee: ≥99%

SMILES string

[Ir+].[CH]1[CH]CC[CH][CH]CC1.C[C@@H]2OC(=N[C@@H]2C(Cc3ccccc3)(Cc4ccccc4)OP(C5CCCCC5)C6CCCCC6)c7ccccc7.FC(F)(F)c8cc(cc(c8)C(F)(F)F)[B-](c9cc(cc(c9)C(F)(F)F)C(F)(F)F)(c%10cc(cc(c%10)C(F)(F)F)C(F)(F)F)c%11cc(cc(c%11)C(F)(F)F)C(F)(F)F

InChI

1S/C37H46NO2P.C32H12BF24.C8H12.Ir/c1-29-35(38-36(39-29)32-21-11-4-12-22-32)37(27-30-17-7-2-8-18-30,28-31-19-9-3-10-20-31)40-41(33-23-13-5-14-24-33)34-25-15-6-16-26-34;34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-2-4-6-8-7-5-3-1;/h2-4,7-12,17-22,29,33-35H,5-6,13-16,23-28H2,1H3;1-12H;1-2,7-8H,3-6H2;/q;-1;;+1/b;;2-1-,8-7-;/t29-,35-;;;/m0.../s1

InChI key

BGPHLJWQZLLYML-RDSUWHNOSA-N

General description

sold in collaboration with Solvias AG

Application

Catalyst for enantioselective hydrogenation of alkenes

Packaging

Bottomless glass bottle. Contents are inside inserted fused cone.

Storage Class

11 - Combustible Solids

wgk_germany

WGK 3

flash_point_f

Not applicable

flash_point_c

Not applicable

ppe

Eyeshields, Gloves, type N95 (US)

Certificates of Analysis (COA)

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Threonine-derived phosphinite-oxazoline ligands for the Ir-catalyzed enantioselective hydrogenation.
Menges, F. and Pfaltz, A.
Advanced Synthesis & Catalysis, 344, 40-44 (2002)
A New Class of Modular Phosphinite-Oxazoline Ligands: Ir-Catalyzed Enantioselective Hydrogenation of Alkenes We thank Dr. Martin Studer and Dr. Benoît Pugin (Solvias AG, Basel) for fruitful discussions, and Prof. Kevin Burgess (Texas A&M University) for preprints of related unpublished work. Financial support by the Swiss National Science Foundation is gratefully acknowledged.
Jörg Blankenstein et al.
Angewandte Chemie (International ed. in English), 40(23), 4445-4447 (2002-10-31)

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