Cas no 63509-96-6 (2,6-Xylyllithium)

2,6-Xylyllithium structure
2,6-Xylyllithium structure
Product Name:2,6-Xylyllithium
CAS No:63509-96-6
MF:C8H9Li
MW:112.09806227684
CID:426244
PubChem ID:12351268
Update Time:2025-04-24

2,6-Xylyllithium Chemical and Physical Properties

Names and Identifiers

    • Lithium, (2,6-dimethylphenyl)-
    • lithium,1,3-dimethylbenzene-2-ide
    • 2,6-Dimethylphenyllithium
    • Lithium 2,6-dimethylbenzen-1-ide
    • DTXSID20493334
    • 63509-96-6
    • 2,6-Xylyllithium
    • Inchi: 1S/C8H9.Li/c1-7-4-3-5-8(2)6-7;/h3-5H,1-2H3;/q-1;+1
    • InChI Key: PUMRXLBRZWGDPH-UHFFFAOYSA-N
    • SMILES: C1(C)C=CC=C(C)[C-]=1.[Li+]

Computed Properties

  • Exact Mass: 111.08559
  • Monoisotopic Mass: 112.08642872g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 9
  • Rotatable Bond Count: 0
  • Complexity: 154
  • Covalently-Bonded Unit Count: 2
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 0?2

Experimental Properties

  • PSA: 0

2,6-Xylyllithium Pricemore >>

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Additional information on 2,6-Xylyllithium

Lithium, (2,6-Dimethylphenyl)-: A Comprehensive Overview

Lithium, (2,6-Dimethylphenyl)- is a compound with the CAS registry number 63509-96-6. This compound is a derivative of lithium and features a (2,6-dimethylphenyl) group. The (2,6-dimethylphenyl) group is a substituted aromatic ring with two methyl groups attached to the second and sixth positions of the phenyl ring. This structure imparts unique chemical properties to the compound, making it of interest in various fields of chemistry and materials science.

Recent studies have highlighted the potential applications of Lithium, (2,6-Dimethylphenyl)- in advanced battery technologies. Researchers have explored its role as an electrolyte additive in lithium-ion batteries (LIBs). The (2,6-dimethylphenyl) group enhances the stability of the electrolyte by forming a robust solid-electrolyte interphase (SEI) on the anode surface. This development is crucial for improving the cycle life and safety of LIBs, which are essential for modern electronic devices and electric vehicles.

In addition to its role in energy storage, Lithium, (2,6-Dimethylphenyl)- has been investigated for its catalytic properties. The compound has shown promise as a catalyst in organic synthesis reactions, particularly in the formation of biaryl compounds via Suzuki-Miyaura coupling. The (2,6-dimethylphenyl) group facilitates the transfer of electrons during the reaction, enhancing the catalytic efficiency. This application underscores the versatility of this compound in organic chemistry.

The synthesis of Lithium, (2,6-Dimethylphenyl)- involves a multi-step process that begins with the preparation of the (2,6-dimethylphenyl) lithium reagent. This reagent is typically generated through a reaction between 1-bromo-2,6-dimethylbenzene and lithium metal under specific conditions. The resulting compound is highly reactive and requires careful handling to ensure stability. Researchers have optimized synthesis protocols to improve yield and purity, making this compound more accessible for industrial applications.

Recent advancements in computational chemistry have provided deeper insights into the electronic structure of Lithium, (2,6-Dimethylphenyl)-. Density functional theory (DFT) calculations have revealed that the (2,6-dimethylphenyl) group significantly influences the compound's electronic properties by donating electron density through sigma bonds. This understanding has guided the design of new derivatives with tailored properties for specific applications.

The environmental impact and safety profile of Lithium, (2,6-Dimethylphenyl)- are also areas of active research. Studies have focused on its biodegradation potential and toxicity to aquatic organisms. Initial findings suggest that while the compound exhibits moderate toxicity under certain conditions, its environmental footprint can be minimized through responsible use and disposal practices.

In conclusion, Lithium, (2,6-Dimethylphenyl)- is a versatile compound with promising applications in energy storage and catalysis. Its unique chemical properties and recent advancements in synthesis and application make it a subject of continued interest in both academic and industrial research. As technology evolves, further exploration into its potential uses will undoubtedly yield new breakthroughs in materials science.

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