BrettPhos Pd G3

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Molecular Formula:

C48H66NO5PPdS

Molecular Weight:

906.50

CAS Number:

1470372-59-8

Catalog Number:

1470372-59-8

Product Information

Molecular Formula:

C48H66NO5PPdS

Molecular Weight:

906.50

Description

BrettPhos Pd G3 may be used for the C-N coupling reaction between monosubstituted ureas and 1,2 dihaloaromatic system to form benzimidazolones.It may be used in the synthesis of following compounds: [Pd(cinnamyl)(BrettPhos)]OTf by reacting with [(cinnamyl)PdCl]2 and AgOTf; [Pd(crotyl)(BrettPhos)]OTf by reacting with [(crotyl)PdCl]2 and AgOTf; [Pd(allyl)(BrettPhos)]OTf by reacting with [(allyl)PdCl]2 and AgOTf; Pd(allyl)(BrettPhos)Cl by reacting with [(allyl)PdCl]2.

Synonyms

dicyclohexyl-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;methanesulfonic acid;palladium;2-phenylaniline

IUPAC Name

dicyclohexyl-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;methanesulfonic acid;palladium;2-phenylaniline

Canonical SMILES

CC(C)C1=CC(=C(C(=C1)C(C)C)C2=C(C=CC(=C2P(C3CCCCC3)C4CCCCC4)OC)OC)C(C)C.CS(=O)(=O)O.C1=CC=C([C-]=C1)C2=CC=CC=C2N.[Pd]

InChI

InChI=1S/C35H53O2P.C12H10N.CH4O3S.Pd/c1-23(2)26-21-29(24(3)4)33(30(22-26)25(5)6)34-31(36-7)19-20-32(37-8)35(34)38(27-15-11-9-12-16-27)28-17-13-10-14-18-28;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;/h19-25,27-28H,9-18H2,1-8H3;1-6,8-9H,13H2;1H3,(H,2,3,4);/q;-1;;

InChI Key

QUEIWHJXJNGIMT-UHFFFAOYSA-N

Melting Point

150-193 °C (decomposition)

Flash Point

Not applicable

Purity

95 %

LogP

13.91340

Safety Information

Precautionary Statement

P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501

Signal Word

Warning

Computed Properties

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

906.35124 g/mol

Monoisotopic Mass

906.35124 g/mol

Topological Polar Surface Area

107Å²

Heavy Atom Count

Formal Charge

-1

Complexity

1090

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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BrettPhos Pd G3

Product Information

Safety Information

Computed Properties

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