Chloro[2-dicyclohexyl(2′,4′,6′-trisopropylbiphenyl)phosphine]gold(I) - ≥97% , CAS No.854045-94-6

CAS: 854045-94-6 Cat. No.: C139342 Molecular Weight: 709.14

GRADE & PURITY ≥97%

Synonyms

XPhos AuCl;2-Dicyclohexylphosphino-2′,4′,6′-triisopropylbiphenyl gold(I) chloride

Storage

Room temperature

Shipped In

Normal

Overview

Product Application：

Catalyst for:Michael addition and intramolecular hydroalkylation reactions；Cascade cyclization of diynes；Hydroarylation of allenes via a highly regioselective carbon-carbon bond formation producing six-membered rings；Alkyne cyclizations in a Holey catalytic environment

Specifications

Synonyms

XPhos AuCl;2-Dicyclohexylphosphino-2′, 4′, 6′-triisopropylbiphenyl gold(I) chloride

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504772131
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772131
• Canonical Smiles: CC(C)C1=CC(=C(C(=C1)C(C)C)C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C)C.[Cl-].[Au+]
• IUPAC Name: dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;gold(1+);chloride
• InChIKey: AFVLNRJUCUDBHP-UHFFFAOYSA-M
• INCHI: 1S/C33H49P.Au.ClH/c1-23(2)26-21-30(24(3)4)33(31(22-26)25(5)6)29-19-13-14-20-32(29)34(27-15-9-7-10-16-27)28-17-11-8-12-18-28;;/h13-14,19-25,27-28H,7-12,15-18H2,1-6H3;;1H/q;+1;/p-1
• Isomeric SMILES: CC(C)C1=CC(=C(C(=C1)C(C)C)C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C)C.[Cl-].[Au+]
• Molecular Weight: 709.14
• Reaxy-Rn: 37947080
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=37947080&ln=

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 Organic phosphines and derivatives Organic transition metal salts Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenyl - Monoterpenoid - Monocyclic monoterpenoid - Aromatic monoterpenoid - P-cymene - Phenylpropane - Cumene - Phosphine - Organic metal salt - Organic transition metal salt - Hydrocarbon derivative - Organophosphorus compound - 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

• Melt Point(°C): 243-250 °C
• Molecular Weight: 709.100 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 7
• Exact Mass: 708.293 Da
• Monoisotopic Mass: 708.293 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 545.000
• 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: 3

XLogP3