Cas no 70786-68-4 (2,4-Dinitrotoluene-α,α,α-d3)

2,4-Dinitrotoluene-α,α,α-d3 is a deuterated analog of 2,4-dinitrotoluene, where the three hydrogen atoms on the methyl group are replaced with deuterium. This isotopically labeled compound is primarily used as an internal standard in mass spectrometry and analytical chemistry applications, ensuring high precision in quantitative analyses. Its stable isotopic labeling minimizes interference from non-deuterated species, improving accuracy in trace-level detection. The compound is also valuable in environmental and forensic studies for tracking nitroaromatic compounds. Its synthetic utility extends to mechanistic investigations in organic chemistry, where deuterium labeling aids in elucidating reaction pathways. Proper handling is essential due to its explosive nature and toxicity.
2,4-Dinitrotoluene-α,α,α-d3 structure
2,4-Dinitrotoluene-α,α,α-d3 structure
Product Name:2,4-Dinitrotoluene-α,α,α-d3
CAS No:70786-68-4
MF:C7H6N2O4
MW:185.15202665329
CID:570965
PubChem ID:6913611
Update Time:2025-06-09

2,4-Dinitrotoluene-α,α,α-d3 Chemical and Physical Properties

Names and Identifiers

    • Benzene,1-(methyl-d3)-2,4-dinitro- (9CI)
    • 2,4-DINITROTOLUENE-ALPHA,ALPHA,ALPHA-D3
    • 1-(~2~H_3_)Methyl-2,4-dinitrobenzene
    • benzene, 1-(methyl-d_3_)-2,4-dinitro-
    • 1-(Methyl-d3)-2,4-dinitrobenzene
    • 2,4-DINITROTOLUENE-?,?,?-D3
    • SCHEMBL13138666
    • 70786-68-4
    • D99343
    • DTXSID10221042
    • 2,4-dinitro-1-(trideuteriomethyl)benzene
    • Benzene, 1-(methyl-d3)-2,4-dinitro-
    • 2,4-Dinitrotoluene-α,α,α-d3
    • Inchi： 1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3/i1D3
    • InChI Key： RMBFBMJGBANMMK-FIBGUPNXSA-N
    • SMILES： [O-][N+](C1C=C(C=CC=1C([2H])([2H])[2H])[N+](=O)[O-])=O

Computed Properties

  • Exact Mass: 185.05158691g/mol
  • Monoisotopic Mass: 185.05158691g/mol
  • Isotope Atom Count: 3
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 13
  • Rotatable Bond Count: 0
  • Complexity: 220
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 2
  • Topological Polar Surface Area: 91.6?2

2,4-Dinitrotoluene-α,α,α-d3 Pricemore >>

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 $ 64.00 2023-09-07
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2,4-Dinitrotoluene-α,α,α-d3 Related Literature

Additional information on 2,4-Dinitrotoluene-α,α,α-d3

Comprehensive Analysis of 2,4-Dinitrotoluene-α,α,α-d3 (CAS No. 70786-68-4): Properties, Applications, and Industry Insights

2,4-Dinitrotoluene-α,α,α-d3 (CAS No. 70786-68-4) is a deuterated isotopologue of 2,4-dinitrotoluene, a compound widely utilized in analytical chemistry and environmental research. The incorporation of deuterium atoms (α,α,α-d3) enhances its utility as an internal standard in mass spectrometry, enabling precise quantification in complex matrices. This article explores its molecular structure, synthetic pathways, and cutting-edge applications while addressing trending topics like sustainable labeling techniques and high-resolution mass spectrometry.

The chemical stability and isotopic purity of 2,4-Dinitrotoluene-α,α,α-d3 make it indispensable in environmental pollutant tracking. Recent studies highlight its role in detecting nitroaromatic compounds in water systems, aligning with global concerns about water quality monitoring. Researchers frequently search for "deuterated standards for GC-MS" or "isotope-labeled tracer methods," reflecting its relevance in modern analytical workflows.

From a synthetic perspective, the preparation of CAS No. 70786-68-4 involves selective deuteration via catalytic exchange or customized reduction protocols. Innovations in green chemistry have spurred interest in solvent-free deuteration methods, a topic gaining traction in academic forums. Its spectroscopic properties (e.g., NMR splitting patterns due to deuterium) are also pivotal for structural elucidation, often queried as "deuterium effects on NMR spectra."

Industrial applications extend to polymer research, where 2,4-Dinitrotoluene-α,α,α-d3 serves as a model compound for studying degradation kinetics. With rising demand for eco-friendly materials, its use in lifecycle assessment studies has surged. SEO-driven queries like "deuterated compounds in material science" underscore this trend.

Regulatory compliance and safe handling practices for CAS No. 70786-68-4 are frequently discussed in safety databases. While not classified as hazardous under standard guidelines, proper storage conditions (e.g., inert atmospheres) are emphasized to maintain isotopic integrity. This aligns with laboratory professionals searching for "best practices for stable isotope storage."

Future directions include leveraging 2,4-Dinitrotoluene-α,α,α-d3 in advanced sensor technologies for real-time environmental monitoring. As AI-driven analytics grow, its integration with machine learning for spectral interpretation presents novel opportunities—a hotspot in recent publications. The compound’s versatility ensures its prominence in both academic and industrial spheres, addressing evolving needs in precision analytics and sustainable science.

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