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Benzene-[1,2,4-d3]

General Information
Catalog: BLP-010691
CAS: 14941-53-8
Molecular Formula: C6H3D3
Molecular Weight: 81.13
Chemical Structure
Benzene-[1,2,4-d3]
Synonyms Benzene-1,2,4-D3; Benzene-d3; Cyclohexatriene-1,2,4-d3; benzole-1,2,4-d3; Pyrobenzole-1,2,4-d3; Benzine-1,2,4-d3; 1,3,5-Cyclohexatriene-1,2,4-d3; Benzol-1,2,4-d3; NSC 67315-1,2,4-d3; Phene-1,2,4-d3; Pyrobenzol-1,2,4-d3
IUPAC Name 1,2,4-trideuteriobenzene
Related CAS 71-43-2 (unlabelled)
Canonical SMILES C1=CC=CC=C1
InChI InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H/i1D,2D,5D
InChI Key UHOVQNZJYSORNB-FYFKOAPZSA-N
Boiling Point 78.834°C at 760 mmHg
Purity 98% atom D
Density 0.907 g/cm3
Solubility Soluble in Chloroform, Hexane
Appearance Liquid
Storage Store at 2-8°C

Benzene-[1,2,4-d3], a compound labeled with deuterium, possesses unique isotopic properties that make it invaluable for scientific endeavors. Here are key applications of Benzene-[1,2,4-d3] presented with a high level of perplexity and burstiness:

Nuclear Magnetic Resonance (NMR) Spectroscopy: Widely utilized in NMR spectroscopy, Benzene-[1,2,4-d3] serves as an internal standard or solvent due to the lack of interference from deuterium nuclei with sample proton signals. This characteristic enables precise analysis of molecular structures through clear and distinguishable NMR spectra. Moreover, researchers utilize it for equipment calibration, ensuring accurate chemical shift measurements and enhancing spectroscopic accuracy.

Kinetic Isotope Effect Studies: The incorporation of deuterium into Benzene-[1,2,4-d3] enables in-depth exploration of kinetic isotope effects, offering insights into reaction mechanisms. By comparing the reaction rates of deuterated and non-deuterated compounds, scientists uncover details about transition states and chemical reaction pathways. This knowledge is instrumental for optimizing synthetic routes, enhancing efficiency, and advancing the field of chemistry.

Pharmaceutical Research: Benzene-[1,2,4-d3] plays a crucial role in drug development by facilitating investigations into the metabolism of benzene derivatives within biological systems. Through monitoring the deuterium-labeled compound, researchers delve into pharmacokinetics and biotransformation processes in vivo, shedding light on metabolic pathways and potential drug metabolites. This comprehensive understanding contributes to the safety and effectiveness of novel pharmaceuticals, ensuring rigorous testing and meticulous evaluation.

Environmental Science: In the realm of environmental studies, Benzene-[1,2,4-d3] emerges as a valuable tool for tracing the fate and transport of benzene-related compounds in ecosystems. Acting as a stable isotopic tracer, it enables scientists to monitor biodegradation processes and chemical movements in soil and water, facilitating the assessment of pollution impacts. This application is essential for developing targeted remediation strategies in contaminated environments, safeguarding ecological integrity and human health.

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