tBuBrettPhos Pd G3

Name: tBuBrettPhos Pd G3
Brand: BOC Sciences
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Molecular Formula:

C44H62NO5PPdS

Molecular Weight:

854.43

CAS Number:

1536473-72-9

Catalog Number:

1536473-72-9

Product Information

Molecular Formula:

C44H62NO5PPdS

Molecular Weight:

854.43

Description

tBuBrettPhos Pd G3 has been used as a precatalyst for the N-arylation of amino acid esters with aryl triflates under mild reaction conditions and minimal racemization of the amino acid ester. It may also be used to catalyze the conversion of aryl halides to phenols in the presence of benzaldoxime as a hydroxide surrogate.

Synonyms

tert-BuBrettPhos-Pd-G3,[(2-Di-tert-butylphosphino-3,6-dimethoxy-2',4',6'-triisopropyl-1,1'-biphenyl)-2-(2'-amino-1,1'-biphenyl)]palladium(II) methanesulfonate

IUPAC Name

ditert-butyl-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanemethanesulfonic acidpalladium2-phenylaniline

Canonical SMILES

CC(C)C1=CC(=C(C(=C1)C(C)C)C2=C(C=CC(=C2P(C(C)(C)C)C(C)(C)C)OC)OC)C(C)C.CS(=O)(=O)O.C1=CC=C([C-]=C1)C2=CC=CC=C2N.[Pd]

InChI

InChI=1S/C31H49O2P.C12H10N.CH4O3S.Pd/c1-19(2)22-17-23(20(3)4)27(24(18-22)21(5)6)28-25(32-13)15-16-26(33-14)29(28)34(30(7,8)9)31(10,11)1213-12-9-5-4-8-11(12)10-6-2-1-3-7-101-5(2,3)4/h15-21H,1-14H31-6,8-9H,13H21H3,(H,2,3,4)/q-1

InChI Key

VKLHIPFGYVFUGT-UHFFFAOYSA-N

Melting Point

119-131 °C

Flash Point

Not applicable

Purity

96%

Computed Properties

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

854.31994 g/mol

Monoisotopic Mass

854.31994 g/mol

Topological Polar Surface Area

107Å²

Heavy Atom Count

Formal Charge

-1

Complexity

1030

Isotope Atom Count

Defined Atom Stereocenter Count

Undefined Atom Stereocenter Count

Defined Bond Stereocenter Count

Undefined Bond Stereocenter Count

Covalently-Bonded Unit Count

Compound Is Canonicalized

Yes

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Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

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The dilution calculator equation

Concentration _(start) × Volume _(start) = Concentration _(final) × Volume _(final)

This equation is commonly abbreviated as: C₁V₁ = C₂V₂

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tBuBrettPhos Pd G3

Product Information

Computed Properties

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