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Benzene-[1,3,5-d3]

General Information
Catalog: BLP-011030
CAS: 1684-47-5
Molecular Formula: C6H3D3
Molecular Weight: 81.13
Chemical Structure
Benzene-[1,3,5-d3]
Synonyms Benzene-1,3,5-d3
IUPAC Name 1,3,5-trideuteriobenzene
Related CAS 71-43-2 (unlabelled)
Isomeric SMILES [2H]C1=CC(=CC(=C1)[2H])[2H]
Canonical SMILES C1=CC=CC=C1
InChI InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H/i1D,4D,5D
InChI Key UHOVQNZJYSORNB-NHPOFCFZSA-N
Boiling Point 80°C (lit.)
Melting Point 5.5°C (lit.)
Purity 98% by CP; 98% atom D
Density 0.908 g/cm3 at 25°C

Benzene-[1,3,5-d3], an isotopically labeled compound, finds diverse applications in various scientific fields, particularly within chemistry. Explore the multidimensional realm of Benzene-[1,3,5-d3] through high perplexity and burstiness:

Nuclear Magnetic Resonance (NMR) Spectroscopy: As a solvent in NMR spectroscopy, Benzene-[1,3,5-d3] assumes a critical role due to its deuterated hydrogen atoms that minimize background signals and enhance spectral clarity. The deuterium atoms within the compound remain silent in proton NMR spectra, making it an optimal solvent for analyzing intricate organic molecules and obtaining precise chemical shift data.

Chemical Reaction Tracing: By leveraging the deuterium labeling in Benzene-[1,3,5-d3], chemists can intricately trace reaction pathways and scrutinize reaction mechanisms. Through observing the incorporation and impact of deuterium atoms in chemical transformations, researchers unlock insights into the dynamics and intermediates of reactions, fostering a deeper understanding of reaction kinetics and the development of more efficient chemical processes.

Isotopic Labeling Studies: In the realms of molecular and structural biology, Benzene-[1,3,5-d3] emerges as a pivotal isotopic label employed to study molecular interactions and conformations. The unique mass of deuterium enables researchers to explore molecular vibrations and interactions using advanced techniques such as infrared spectrometry and mass spectrometry. These studies offer detailed insights into molecular environments and interactions within biomolecules.

Environmental and Atmospheric Studies: Delving into environmental science, Benzene-[1,3,5-d3] plays a crucial role in tracking and studying the fate of benzene and related compounds in the environment. The isotopic labeling facilitates the differentiation between naturally occurring and anthropogenic sources of benzene, aiding in understanding pollutant pathways and assessing the implications of benzene emissions on environmental and human health.

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