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Methyl-[d3]-triphenylphosphonium bromide

General Information
Catalog: BLP-009999
CAS: 1787-44-6
Molecular Formula: C19H15D3BrP
Molecular Weight: 360.24
Chemical Structure
Methyl-[d3]-triphenylphosphonium bromide
Synonyms [2H3]methyltriphenylphosphonium bromide
IUPAC Name triphenyl(trideuteriomethyl)phosphanium;bromide
Related CAS 1779-49-3 (unlabelled)
Canonical SMILES C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3.[Br-]
InChI InChI=1S/C19H18P.BrH/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;/h2-16H,1H3;1H/q+1;/p-1/i1D3;
InChI Key LSEFCHWGJNHZNT-NIIDSAIPSA-M
Melting Point 233-235°C (lit.)
Purity 95% atom D
Storage Store at RT

Methyl-[d3]-triphenylphosphonium bromide is a deuterated chemical compound that finds applications primarily in research settings due to its unique properties. Here are some key applications of Methyl-[d3]-triphenylphosphonium bromide:

NMR Spectroscopy: Methyl-[d3]-triphenylphosphonium bromide is often used as a reference compound in nuclear magnetic resonance (NMR) spectroscopy. Its deuterated methyl group provides distinct signals that facilitate the calibration and comparison of chemical shifts in samples. This makes it an invaluable tool for the structural elucidation and analysis of complex organic molecules.

Isotope Labeling in Metabolic Studies: In metabolic studies, the deuterated form of methyl groups is used as an isotope label to trace metabolic pathways. Methyl-[d3]-triphenylphosphonium bromide can be incorporated into biomolecules, allowing scientists to track the distribution and incorporation of methyl groups in metabolic processes. This helps in understanding metabolism and bioaccumulation within biological systems.

Phosphonium Ion Chemistry: Methyl-[d3]-triphenylphosphonium bromide is utilized as a model compound in the study of phosphonium ion chemistry. By examining its properties and reactions, researchers gain insights into the behavior of phosphonium ions in various chemical environments. This knowledge extends to applications in catalysis and reaction mechanism studies.

Molecular Dynamics Studies: The unique properties of Methyl-[d3]-triphenylphosphonium bromide make it suitable for studies involving molecular dynamics. Its structure can serve as a standard for simulating and understanding the motion and interaction of phosphonium-based compounds at the molecular level. These insights are crucial for designing advanced materials and understanding supramolecular assemblies.

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