4-Bromofluorobenzene-d4 | CAS 50592-31-9

OVERVIEW
4-Bromofluorobenzene-d₄ is a stable, isotopically labelled aromatic compound in which four hydrogen atoms on the benzene ring are replaced by deuterium atoms. This molecular modification yields a +4 Da mass increase compared to the non-deuterated analogue, without altering the compound’s overall structure, reactivity, or physicochemical characteristics.

As a halogenated, deuterium-labelled benzene derivative, 4-Bromofluorobenzene-d₄ serves as a critical analytical and synthetic reagent in the fields of mass spectrometry, NMR spectroscopy, organic synthesis, and tracer studies. The dual halogen substitution (bromine and fluorine) enhances the compound’s chemical versatility, while deuteration enables isotopic tracing and quantitative analysis with high precision.

ResolveMass Laboratories Inc. produces 4-Bromofluorobenzene-d₄ through controlled deuterium exchange and halogenation techniques to ensure superior isotopic purity and chemical stability. The compound is widely utilized in research, environmental analysis, and the preparation of deuterated intermediates in pharmaceutical and materials chemistry.

CHEMICAL INFORMATION

•  Name: 4-Bromofluorobenzene-d₄

• Molecular Formula: C₆D₄BrF

• Molecular Weight: 179.02 g/mol

• CAS Number: 50592-31-9

• Isotopic Enrichment: ≥ 98 atom % D

• Stability: Stable under normal conditions; sensitive to strong bases and reactive metals

The molecular structure features a para-substituted benzene ring bearing both bromine and fluorine atoms, with deuterium substitution at the remaining ring positions. This configuration provides a balance between reactivity and inertness, making the compound highly valuable for isotopic and mechanistic studies.

APPLICATIONS  of  4-Bromofluorobenzene-d4 | CAS 50592-31-9

1. Analytical Standard for Mass Spectrometry (MS):
4-Bromofluorobenzene-d₄ is commonly used as an isotopically labelled internal standard in GC-MS and LC-MS analyses. Its +4 Da isotopic shift allows accurate quantification of native 4-bromofluorobenzene and structurally related halogenated aromatics. The identical chromatographic behavior between the labelled and unlabelled forms ensures precise calibration and reproducibility.

2. NMR Spectroscopy Calibration and Isotope Effect Studies:
The compound’s extensive deuteration enables clear background suppression in proton NMR (^1H NMR) spectra, making it a valuable solvent reference or isotopic standard. Additionally, it supports investigations of deuterium isotope effects on aromatic substitution, chemical shifts, and molecular vibrations in ^13C, ^19F, and ^2H NMR spectroscopy.

3. Synthetic Intermediate for Deuterated Aromatic Compounds:
Due to its reactive bromine substituent, 4-Bromofluorobenzene-d₄ serves as a versatile intermediate in palladium-catalyzed cross-coupling reactions such as Suzuki, Sonogashira, and Heck reactions. It facilitates the synthesis of deuterium-labelled biaryl compounds, fluorinated pharmaceuticals, and conjugated organic materials with isotopic precision.

4. Environmental and Forensic Tracing Applications:
The compound’s isotopic stability and detectability make it suitable as a tracer for studying halogenated aromatic pollutants in environmental systems. It aids in determining degradation kinetics, partition coefficients, and transport behavior in air, soil, and water matrices.

5. Materials Science and Electronic Applications:
4-Bromofluorobenzene-d₄ contributes to research in fluorinated aromatic polymers, liquid crystals, and photoactive materials. Its deuterated backbone provides unique vibrational properties that can be exploited in neutron scattering and infrared spectroscopy to study molecular dynamics and orientation in thin films and composite systems.

6. Reaction Mechanism and Kinetic Isotope Effect (KIE) Studies:
Replacing hydrogen with deuterium alters vibrational frequencies, enabling precise investigation of rate-determining steps in aromatic substitution, oxidative addition, and coupling reactions. The compound’s well-defined structure makes it ideal for benchmarking kinetic isotope effects in halogenated aromatic systems.

ADVANTAGES

• High Deuterium Content (≥98 atom % D): Ensures accurate isotope tracing and mass spectrometric differentiation.

• Chemically Equivalent to Non-Deuterated Analogue: Allows direct comparative studies without altering reactivity.

• Distinct Isotopic Mass Shift (+4 Da): Enables unambiguous identification in MS and IR analysis.

• Dual Halogen Functionality (Br and F): Enhances versatility in cross-coupling and substitution reactions.

• Stable and Volatile: Suitable for GC-MS and long-term storage.

• Compatible with Various Analytical Platforms: Ideal for GC, LC, NMR, and IR-based research.

HANDLING
4-Bromofluorobenzene-d₄ should be handled with appropriate laboratory safety precautions. While it is relatively stable, exposure to vapors or direct contact should be minimized.

• Use only in well-ventilated areas or fume hoods.

• Wear suitable gloves, protective eyewear, and lab coats.

• Avoid contact with strong bases, alkali metals, or oxidizing agents.

• Prevent prolonged exposure to light or heat.

QUALITY & DOCUMENTATION
Each batch of 4-Bromofluorobenzene-d₄ from ResolveMass Laboratories Inc. undergoes comprehensive analytical verification to ensure high isotopic enrichment and chemical purity. Testing methods include:

• Mass Spectrometry (MS): Confirms molecular integrity and deuterium incorporation.

• NMR Spectroscopy (^1H, ^2H, ^13C, ^19F): Verifies isotopic distribution and structure.

• Infrared (IR) Spectroscopy: Confirms functional groups and purity.

Every product is supplied with:

• Certificate of Analysis (COA): Detailing isotopic enrichment, purity, and lot-specific data.

• Safety Data Sheet (SDS): Summarizing handling and hazard information.

• Full Batch Traceability: Ensuring consistent performance across analytical applications.

SUMMARY
4-Bromofluorobenzene-d₄ (CAS 50592-31-9) is a premium-quality, fully characterized deuterated aromatic compound ideal for analytical, synthetic, and environmental research. Its combination of halogen reactivity and isotopic labelling provides versatility across mass spectrometry, NMR, and isotopic tracing applications.

ResolveMass Laboratories Inc. guarantees precision isotopic enrichment, purity, and documentation integrity—making 4-Bromofluorobenzene-d₄ a reliable choice for advanced isotope-labelled research and analytical applications.

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Deuterated Polymers: A Cornerstone Guide to Synthesis, Applications, and Future Trends

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