tBuXPhos Pd G3 - ≥99.95% metals basis , CAS No.1447963-75-8

CAS: 1447963-75-8 Cat. No.: I294351 Molecular Weight: 794.37 EC Number: 811-771-5 PubChem CID: 90645613

GRADE & PURITY ≥99.95% metals basis

Synonyms

1447963-75-8|TBUXPHOS PD G3|tBuXPhos-Pd-G3|Methanesulfonato(2-di-t-butylphosphino-2',4',6'-tri-i-propyl-1,1'-biphenyl)(2'-amino-1,1'-biphenyl-2-yl)palladium(II)|ditert-butyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;methanesulfonic acid;palladium;

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Description

tBuXPhos Pd G3 is a third generation (G3) Buchwald precatalyst. It is air, moisture and thermally-stable and is highly soluble in a wide range of common organic solvents. It has long life in solutions. tBuXPhos Pd G3 is an excellent reagent for Buchwald-Hartwig cross-coupling reaction. Some of its unique features include lower catalyst loadings, shorter reaction time, efficient formation of the active catalytic species and accurate control of ligand: palladium ratio.

Product class

M-P, Homogeneous Catalysts, M-N, Buchwald Catalyst, Buchwald Catalyst 3rd Generation, Amino Ligands, Ferrocenyl Ligands - Achiral

Reaction type

Cross Coupling Reactions with Arenes, Amination, Buchwald-Hartwig Aminaton, Suzuki-Miyaura Coupling Reaction

Chemical properties

Chemical formula

C42H58NO3PPdS

Empirical formula

Pd(tBuXPhos)[2-(2'-amino-1,1'-biphenyl)](Ms)

Molecular weight

794.39

Metal

Pd

Theoretical metal content

13.4

Physical state

powder

Color

light yellow

Metal purity

99.95

Specifications

Synonyms

1447963-75-8 | TBUXPHOS PD G3 | tBuXPhos-Pd-G3 | Methanesulfonato(2-di-t-butylphosphino-2', 4', 6'-tri-i-propyl-1, 1'-biphenyl)(2'-amino-1, 1'-biphenyl-2-yl)palladium(II) | ditert-butyl-[2-[2, 4, 6-tri(propan-2-yl)phenyl]phenyl]phosphane;methanesulfonic acid;palladium;

Specifications & Purity

≥99.95% metals basis

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥99.95% metals basis

Names and Identifiers

• Canonical Smiles: CC(C)C1=CC(=C(C(=C1)C(C)C)C2=CC=CC=C2P(C(C)(C)C)C(C)(C)C)C(C)C.CS(=O)(=O)O.C1=CC=C([C-]=C1)C2=CC=CC=C2N.[Pd]
• IUPAC Name: ditert-butyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;methanesulfonic acid;palladium;2-phenylaniline
• InChIKey: IKNBBVYTGIKLPA-UHFFFAOYSA-N
• INCHI: 1S/C29H45P.C12H10N.CH4O3S.Pd/c1-19(2)22-17-24(20(3)4)27(25(18-22)21(5)6)23-15-13-14-16-26(23)30(28(7,8)9)29(10,11)12;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;/h13-21H,1-12H3;1-6,8-9H,13H2;1H3,(H,2,3,4);/q;-1
• Isomeric SMILES: CC(C)C1=CC(=C(C(=C1)C(C)C)C2=CC=CC=C2P(C(C)(C)C)C(C)(C)C)C(C)C.CS(=O)(=O)O.C1=CC=C([C-]=C1)C2=CC=CC=C2N.[Pd]
• PubChem CID: 90645613
• Molecular Weight: 794.37

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Monocyclic monoterpenoids Aromatic monoterpenoids Phenylpropanes Cumenes Aniline and substituted anilines Primary aromatic amines Sulfonyls Organosulfonic acids Methanesulfonates Alkanesulfonic acids Organic phosphines and derivatives Organic transition metal salts Organopnictogen compounds Organic oxides Hydrocarbon derivatives Organic anions
• Molecular Framework: Not available
• Substituents: Biphenyl - Monoterpenoid - Monocyclic monoterpenoid - Aromatic monoterpenoid - P-cymene - Phenylpropane - Cumene - Aniline or substituted anilines - Primary aromatic amine - Alkanesulfonic acid - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Methanesulfonate - Phosphine - Organic transition metal salt - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Primary amine - Organosulfur compound - Organophosphorus compound - Organonitrogen compound - Amine - Organic anion - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Melt Point(°C): 130-140 °C
• Molecular Weight: 795.400 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 794.299 Da
• Monoisotopic Mass: 794.299 Da
• Topological Polar Surface Area: 88.800 Ų
• Heavy Atom Count: 49
• Formal Charge: -1
• Complexity: 934.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 4

XLogP3