3-Fluoroaniline-2,4,6-d3 | CAS 1398065-56-9

OVERVIEW  of  3-Fluoroaniline-2,4,6-d3 | CAS 1398065-56-9 

3-Fluoroaniline-2,4,6-d3 is a deuterated analog of 3-fluoroaniline, engineered for applications that demand isotopic precision and chemical equivalence. The replacement of three aromatic hydrogens with deuterium produces a measurable mass shift (+3 Da) that allows for clear differentiation from the non-deuterated compound during MS analysis without affecting its chemical behavior.

At ResolveMass Laboratories Inc., this compound is synthesized through a highly controlled process of deuterium exchange and selective fluorination to ensure uniform isotopic labeling and consistent analytical quality. It serves as a critical internal standard for isotope dilution analysis, mechanistic studies, and compound tracing in complex matrices.

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CHEMICAL INFORMATION

• Chemical Name: 3-Fluoroaniline-2,4,6-d3

• Synonyms: Meta-Fluoroaniline-d3; 3-Fluorophenylamine-d3

• CAS Number: 1398065-56-9

• Molecular Formula: C₆H₄D₃FN

• Molecular Weight: 114.14 g/mol

• Isotopic Enrichment: ≥ 98 atom % D

• Purity: ≥ 99% (GC)

• Chemical Class: Deuterated aromatic amine

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DESCRIPTION AND PROPERTIES
3-Fluoroaniline-2,4,6-d3 is a partially deuterated aromatic compound that exhibits near-identical physical and chemical properties to its unlabeled analog while providing a distinct isotopic signature. The deuterium substitution on the aromatic ring enhances mass spectral separation and facilitates isotope ratio quantification in GC-MS or LC-MS workflows.

The compound’s structural stability ensures that the deuterium atoms remain non-exchangeable under normal analytical and synthetic conditions, offering consistent performance in long-term studies. It demonstrates excellent compatibility with derivatization reagents, chromatographic solvents, and NMR solvents.

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APPLICATIONS  of  3-Fluoroaniline-2,4,6-d3 | CAS 1398065-56-9 

1. Internal Standard for Mass Spectrometry:
   3-Fluoroaniline-2,4,6-d3 is an ideal internal standard for the quantification of fluoroaromatic compounds and substituted anilines in environmental, pharmaceutical, and forensic samples using GC-MS or LC-MS.

2. NMR Spectroscopy Calibration:
   Its selective deuterium labeling minimizes proton background interference, making it valuable for high-resolution ^1H and ^13C NMR analysis and spectral calibration.

3. Pharmaceutical and Metabolic Research:
   Used in isotope tracing and bioanalytical studies to monitor metabolic pathways and degradation behavior of fluoroaromatic intermediates.

4. Mechanistic and Kinetic Studies:
   The compound is employed to explore isotope effects, substitution mechanisms, and hydrogen–deuterium exchange reactions in organic synthesis.

5. Environmental Analysis:
   Functions as a recovery standard and tracer for the detection of aromatic amines and fluorinated pollutants in air, soil, and water matrices.

6. Analytical Chemistry and Quality Control:
   Supports the development and validation of analytical methods involving aromatic amines and provides reliable isotopic references for comparison and calibration.

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ANALYTICAL ADVANTAGES

• Provides a precise isotopic mass shift of +3 Da for unambiguous MS differentiation

• Chemically equivalent to 3-fluoroaniline, ensuring consistent chromatographic behavior

• Minimizes signal overlap in NMR analysis

• Stable isotopic label for long-term analytical reliability

• Meets stringent purity and enrichment standards suitable for regulated studies

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QUALITY AND MANUFACTURING
All deuterated compounds from ResolveMass Laboratories Inc. are produced under controlled laboratory conditions with strict isotopic verification. 3-Fluoroaniline-2,4,6-d3 is synthesized via selective deuterium incorporation, ensuring high isotopic purity and chemical stability. Each batch undergoes rigorous analytical validation, including GC-MS, NMR, and FTIR testing to confirm structure, isotopic enrichment, and chemical purity.

Our advanced manufacturing processes minimize isotopic scrambling and residual proton contamination, guaranteeing reproducibility across analytical applications. The compound complies with international standards for research-grade isotope-labeled materials.

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CONCLUSION
3-Fluoroaniline-2,4,6-d3 (CAS 1398065-56-9) is a high-quality deuterated reference compound developed for precision analytical, synthetic, and spectroscopic applications. Its balanced isotopic labeling provides excellent signal resolution in both MS and NMR studies, making it a trusted standard in pharmaceutical R&D, environmental chemistry, and organic synthesis research.

Backed by the analytical expertise of ResolveMass Laboratories Inc., this compound exemplifies purity, isotopic integrity, and reproducibility—supporting researchers in achieving accurate, traceable, and high-confidence results in isotope-labeled experimentation.

 

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PubChem Substance ID

87569900