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Safety Information

713570

Sigma-Aldrich

1,5-Cyclooctadiene{[dibenzyl((4R,5R)-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, [((4R,5R)-Cy2-Ubaphox)Ir(COD)]BARF

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About This Item

Empirical Formula (Hill Notation):
C77H70BF24IrNO2P
CAS Number:
880262-14-6
Molecular Weight:
1731.35
MDL number:
MFCD18252665
UNSPSC Code:
12352005
PubChem Substance ID:
329763204
NACRES:
NA.22

Quality Level

100

Assay

97%

form

powder

optical purity

ee: ≥99%

functional group

ether
fluoro
phenyl

SMILES string

[Ir+].C1CC=CCCC=C1.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-;;;/m1.../s1

InChI key

BGPHLJWQZLLYML-XCHXSORBSA-N

Application

Catalyst for enantioselective hydrogenation of alkenes

Packaging

Bottomless glass bottle. Contents are inside inserted fused cone.

Legal Information

sold in collaboration with Solvias AG

Storage Class Code

11 - Combustible Solids

WGK

WGK 3

Flash Point(F)

Not applicable

Flash Point(C)

Not applicable

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Regulatory Listings

Regulatory Listings are mainly provided for chemical products. Only limited information can be provided here for non-chemical products. No entry means none of the components are listed. It is the user’s obligation to ensure the safe and legal use of the product.

JAN Code

713570-1G:
713570-250G:
713570-50G:
713570-100G:
713570-100MG:
713570-500MG:
713570-BULK:
713570-5G:
713570-VAR:

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Certificates of Analysis (COA)

Lot/Batch Number
BCBQ8304V
BCCF1355
BCCC7246
BCBZ6537
BCBT6865

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Sigma-Aldrich

692360

Sodium tetrakis[3,5-bis(trifluoromethyl)phenyl]borate

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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