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α,α,α-Trifluorotoluene-[d5]

General Information
Catalog: BLP-010660
CAS: 164112-72-5
Molecular Formula: C7D5F3
Molecular Weight: 151.14
Chemical Structure
α,α,α-Trifluorotoluene-[d5]
Synonyms a,a,a-Trifluorotoluene D5; Benzene-1,2,3,4,5-d5, 6-(trifluoromethyl)-; α-Trifluorotoluene-d5; (1,1',1''-Trifluoromethyl)benzene-d5; Benzenyl Fluoride-d5; Benzotrifluoride-d5; Benzylidyne Fluoride-d5; NSC 8038-d5; Trifluoromethylbenzene-d5
IUPAC Name 1,2,3,4,5-pentadeuterio-6-(trifluoromethyl)benzene
Related CAS 98-08-8 (unlabelled)
Canonical SMILES C1=CC=C(C=C1)C(F)(F)F
InChI InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H/i1D,2D,3D,4D,5D
InChI Key GETTZEONDQJALK-RALIUCGRSA-N
Purity ≥95% by HPLC; 99% atom D
Solubility Soluble in Chloroform, Methanol
Appearance Clear Colorless Oily Matter
Storage Store at RT

α,α,α-Trifluorotoluene-[d5], a stable isotope-labeled compound, finds diverse applications in scientific research. Here are key applications of α,α,α-Trifluorotoluene-[d5] presented with high perplexity and burstiness:

Nuclear Magnetic Resonance (NMR) Spectroscopy: In the realm of NMR spectroscopy, α,α,α-Trifluorotoluene-[d5] serves as a solvent or reference standard, owing to its deuterium labeling that aids in minimizing background signals. Its unique chemical shifts prove invaluable in analyzing intricate mixtures and ascertaining sample purity. Researchers rely on it extensively to accurately discern the structures of organic compounds, unraveling the complexities of chemical compositions.

Mass Spectrometry: α,α,α-Trifluorotoluene-[d5] plays a crucial role in mass spectrometry endeavors, leveraging its stable isotope labeling to quantify compounds within diverse mixtures. The presence of deuterium atoms brings about a discernible mass difference, enabling precise differentiation of metabolites and biomolecules. This application holds particular significance in pharmacokinetics and metabolic studies, where precise quantification is pivotal for unraveling intricate biochemical processes and pathways.

Chemical Synthesis: In the expansive domain of synthetic chemistry, α,α,α-Trifluorotoluene-[d5] emerges as a versatile precursor or reagent in the synthesis of fluorinated compounds. Its isotopic composition lends a unique advantage in tracing reaction pathways and validating mechanisms of chemical transformations. It supports the production of labeled fluorinated pharmaceuticals and agrochemicals, propelling advancements in pharmaceutical and agricultural research and development across various sectors.

Environmental Science: Stable isotope-labeled compounds like α,α,α-Trifluorotoluene-[d5] play an indispensable role in environmental tracing studies, offering insights into the movement and transformations of chemical pollutants within ecosystems. By introducing such labeled compounds into environmental systems, scientists gain the ability to track pollutant pathways, understand degradation processes, and assess environmental risks, thereby informing more effective environmental management strategies and bolstering sustainability efforts.

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