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Benzene-[1,2,4,5-d4]

General Information
Catalog: BLP-010692
CAS: 14919-17-6
Molecular Formula: C6H2D4
Molecular Weight: 82.14
Chemical Structure
Benzene-[1,2,4,5-d4]
Synonyms Benzene-1,2,4,5-D4; Benzene-d4; Cyclohexatriene-1,2,4,5-d4; benzole-1,2,4,5-d4; Pyrobenzole-1,2,4,5-d4; Benzine-1,2,4,5-d4; 1,3,5-Cyclohexatriene-1,2,4,5-d4; Benzol-1,2,4,5-d4; NSC 67315-1,2,4,5-d4; Phene-1,2,4,5-d4; Pyrobenzol-1,2,4,5-d4
IUPAC Name 1,2,4,5-tetradeuteriobenzene
Related CAS 71-43-2 (unlabelled) 14941-52-7 (Benzene-[1,2,3,5-d4])
Canonical SMILES C1=CC=CC=C1
InChI InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H/i1D,2D,5D,6D
InChI Key UHOVQNZJYSORNB-NMRLXUNGSA-N
Boiling Point 78.834°C at 760 mmHg
Purity 99% by HPLC; ≥98% atom D
Density 0.918 g/cm3
Solubility Soluble in Chloroform, Hexane
Appearance Liquid
Storage Store at 2-8°C

Benzene-[1,2,4,5-d4] is a deuterated form of benzene used extensively in scientific research and industrial applications due to its unique isotopic properties. Here are some key applications of Benzene-[1,2,4,5-d4]:

Nuclear Magnetic Resonance (NMR) Spectroscopy: Benzene-[1,2,4,5-d4] is primarily used as a solvent in NMR spectroscopy due to its reduced hydrogen background signal. This property makes it ideal for studying organic molecules without interference from solvent signals. Researchers utilize it to precisely analyze molecular structures, chemical environments, and dynamic processes at the atomic level.

Chemical Synthesis and Reaction Mechanism Studies: As a stable isotopic variant, Benzene-[1,2,4,5-d4] is used in synthetic chemistry to trace reaction pathways and investigate mechanisms. By replacing specific hydrogen atoms with deuterium, chemists gain valuable insights into kinetic isotope effects and reaction dynamics. This information is crucial for optimizing reaction conditions and designing more efficient synthetic routes.

Material Science: In material science, Benzene-[1,2,4,5-d4] serves as a tracer for studying the diffusion and interaction of aromatic compounds in polymers and composite materials. The presence of deuterium allows for precise tracking using specialized analytical techniques. This understanding aids in developing materials with desired properties, such as improved mechanical strength or thermal stability.

Environmental Science: Benzene-[1,2,4,5-d4] is employed as a tracer in environmental studies to assess the movement and degradation of aromatic pollutants in ecosystems. By monitoring its breakdown in soil and water, scientists evaluate biodegradation pathways and rates. This can provide vital data for developing strategies to manage and mitigate environmental contamination.

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