1-Bromo-3,5-difluorobenzene-d3 | CAS 1219798-73-8

OVERVIEW
1-Bromo-3,5-difluorobenzene-d₃ is an isotopically enriched aromatic compound featuring deuterium substitution on the benzene ring of 1-bromo-3,5-difluorobenzene. The incorporation of three deuterium atoms provides a +3 Da molecular mass increase relative to the non-deuterated analogue, while maintaining identical chemical and physical properties. This compound serves as a high-precision isotopic reagent for applications in spectroscopy, analytical chemistry, and mechanistic organic synthesis.

Its structure combines the high electronegativity of fluorine with the synthetic versatility of bromine on a deuterated aromatic core, allowing researchers to explore reactivity patterns, isotope effects, and molecular interactions with enhanced clarity. The presence of bromine provides a reactive site for metal-catalyzed coupling reactions, while deuteration improves the utility of this compound in NMR spectroscopy and mass spectrometry by minimizing proton interference and providing isotopic contrast.

ResolveMass Laboratories Inc. synthesizes 1-Bromo-3,5-difluorobenzene-d₃ with rigorous isotopic control and analytical validation, ensuring purity, reproducibility, and isotopic consistency suitable for research-grade and industrial laboratory applications.

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CHEMICAL INFORMATION

• Name : 1-Bromo-3,5-difluorobenzene-d3 

• Molecular Formula: C₆D₃BrF₂

• Molecular Weight: 196.01 g/mol

• CAS Number: 1219798-73-8

• Isotopic Enrichment: ≥ 98 atom % D

• Stability: Stable under normal laboratory conditions; avoid prolonged exposure to light or high temperatures

This compound’s symmetric substitution pattern (fluorine atoms at 3- and 5-positions) combined with deuteration imparts unique spectroscopic characteristics, reducing spectral complexity while maintaining predictable aromatic reactivity.

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APPLICATIONS  of  1-Bromo-3,5-difluorobenzene-d3 | CAS 1219798-73-8

1. Internal Standard for GC-MS and LC-MS Analysis:
1-Bromo-3,5-difluorobenzene-d₃ serves as a reliable isotopic internal standard in chromatographic and mass spectrometric quantification of halogenated aromatic compounds. The +3 Da mass difference provides clear isotopic resolution without altering chromatographic behavior, ensuring high-accuracy quantitation and calibration consistency.

2. Reference and Calibration Compound in NMR Spectroscopy:
Due to the replacement of exchangeable protons with deuterium, this compound produces minimal proton interference, making it ideal as an NMR reference or calibration standard in ^1H, ^2H, ^13C, and ^19F NMR spectroscopy. The deuteration pattern also provides a cleaner spectral background for studying fluorine–hydrogen coupling effects.

3. Synthetic Intermediate for Deuterium-Labelled Derivatives:
The bromine substituent provides a reactive site for transition-metal-catalyzed cross-coupling reactions, including Suzuki–Miyaura, Stille, Sonogashira, and Buchwald–Hartwig couplings. This makes 1-Bromo-3,5-difluorobenzene-d₃ an essential starting material for synthesizing deuterated biaryls, aryl amines, and fluorinated compounds used in pharmaceuticals, agrochemicals, and materials science.

4. Isotopic Tracer in Environmental and Mechanistic Studies:
Its chemical stability and isotopic distinction make this compound useful as a tracer for monitoring degradation, transport, and transformation of halogenated aromatics in environmental matrices. It allows precise tracking through isotope-dilution methods, offering reliable data for pollutant fate and kinetic modelling.

5. Investigation of Kinetic Isotope Effects (KIE):
Deuterium substitution at aromatic positions enables the examination of kinetic isotope effects in electrophilic aromatic substitution and coupling reactions. Researchers utilize 1-Bromo-3,5-difluorobenzene-d₃ to analyze how isotopic mass differences influence reaction rates and mechanisms in aromatic functionalization processes.

6. Application in Materials and Thin-Film Studies:
The compound’s combination of halogen and deuterium atoms makes it valuable for neutron reflectivity and surface spectroscopy investigations. It can be incorporated into self-assembled monolayers, fluorinated coatings, and polymer matrices to study molecular alignment, surface energy, and interfacial behavior.

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ADVANTAGES  of  1-Bromo-3,5-difluorobenzene-d3 | CAS 1219798-73-8

• High Isotopic Enrichment (≥98 atom % D): Ensures analytical and spectroscopic precision.

• Dual Halogen Functionality (Br, F): Provides enhanced reactivity and chemical versatility.

• Stable and Volatile: Suitable for GC, LC, and spectroscopic applications.

• Distinct Isotopic Mass Shift (+3 Da): Enables accurate isotopic differentiation in MS analyses.

• Enhanced Spectroscopic Clarity: Reduced proton background for high-resolution NMR and IR studies.

• Reproducible and Chemically Equivalent: Maintains identical reactivity to its non-deuterated analogue.

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HANDLING
Although 1-Bromo-3,5-difluorobenzene-d₃ is chemically stable, it should be handled with appropriate care as a halogenated aromatic compound.

• Work under a chemical fume hood or in a well-ventilated area.

• Avoid skin and eye contact; wear suitable gloves, goggles, and protective clothing.

• Prevent inhalation of vapors or aerosols.

• Handle away from sources of ignition or strong oxidizing agents.

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QUALITY & DOCUMENTATION
Each batch of 1-Bromo-3,5-difluorobenzene-d₃ from ResolveMass Laboratories Inc. undergoes comprehensive analytical validation to confirm isotopic enrichment, purity, and chemical identity. Typical analytical methods include:

• Mass Spectrometry (MS): Verifies isotopic distribution and molecular weight.

• NMR Spectroscopy (^1H, ^2H, ^13C, ^19F): Confirms isotopic substitution and structural fidelity.

• Infrared (IR) Spectroscopy: Detects characteristic C–D and C–F stretching vibrations.

• Gas Chromatography (GC): Ensures high chemical purity and absence of impurities.

Every shipment is accompanied by a Certificate of Analysis (COA), Safety Data Sheet (SDS), and traceability documentation, guaranteeing consistent analytical performance and research reliability.

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SUMMARY
1-Bromo-3,5-difluorobenzene-d₃ (CAS 1219798-73-8) is a deuterium-labelled aromatic compound offering precise isotopic enrichment and excellent stability for use in analytical, synthetic, and spectroscopic applications. Its combination of deuterium labelling and halogen functionality provides a powerful tool for isotope tracing, NMR studies, and cross-coupling synthesis.

ResolveMass Laboratories Inc. ensures outstanding isotopic purity, rigorous analytical quality control, and consistent performance — making 1-Bromo-3,5-difluorobenzene-d₃ a superior choice for advanced isotopic research and high-precision analytical chemistry.