Cas no 14941-52-7 (Benzene-1,2,3,5-d4)

Benzene-1,2,3,5-d4 is a deuterated analog of benzene, where four hydrogen atoms at the 1, 2, 3, and 5 positions are replaced with deuterium (D). This isotopically labeled compound is primarily used as a stable internal standard in nuclear magnetic resonance (NMR) spectroscopy and mass spectrometry (MS) applications, ensuring precise quantification and structural analysis. Its high isotopic purity and chemical stability make it valuable for studying reaction mechanisms, kinetic isotope effects, and metabolic pathways. The selective deuteration minimizes spectral interference in analytical techniques, enhancing resolution and accuracy in research involving aromatic systems. Suitable for synthetic and analytical chemistry applications.
Benzene-1,2,3,5-d4 structure
Benzene-1,2,3,5-d4 structure
Product Name:Benzene-1,2,3,5-d4
CAS No:14941-52-7
MF:C6H6
MW:82.1364884376526
CID:120723
PubChem ID:16217359
Update Time:2025-06-09

Benzene-1,2,3,5-d4 Chemical and Physical Properties

Names and Identifiers

    • Benzene-1,2,3,5-d4
    • 1,2,3,5-tetradeuterio-benzene
    • 1,2,3,5-Tetradeuteriobenzol
    • 1,2,3,5-Tetradeuterio-benzol
    • 1,2,3,5-Tetradeuterobenzol
    • 1,3,4,5-Tetradeuterobenzol
    • 1,3-H-Tetradeuteriobenzol
    • 2,4,5,6-Tetradeuteriobenzol
    • 586439_ALDRICH
    • Benzene--d4
    • BENZENE-1,2,4,5-D4
    • Benzene-1,2,3,5-d4, 99 atom % D
    • 1,2,3,5-tetradeuteriobenzene
    • DTXSID30584343
    • F90521
    • (1,2,3,5-~2~H_4_)Benzene
    • 14941-52-7
    • BENZENE-1 2 3 5-D4
    • Inchi: 1S/C6H6/c1-2-4-6-5-3-1/h1-6H/i1D,2D,3D,6D
    • InChI Key: UHOVQNZJYSORNB-VTBMLFEUSA-N
    • SMILES: C1([2H])C([2H])=CC([2H])=CC=1[2H]

Computed Properties

  • Exact Mass: 86.09714
  • Monoisotopic Mass: 82.0720571752g/mol
  • Isotope Atom Count: 4
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 0
  • Heavy Atom Count: 6
  • Rotatable Bond Count: 0
  • Complexity: 15.5
  • 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: 2.1
  • Topological Polar Surface Area: 0?2

Experimental Properties

  • Density: 0.919?g/mL?at 25?°C
  • Melting Point: 5.5?°C(lit.)
  • Boiling Point: 80?°C(lit.)
  • Flash Point: 12?°F
  • PSA: 0

Benzene-1,2,3,5-d4 Security Information

  • Hazardous Material transportation number:UN 1114 3/PG 2
  • WGK Germany:3
  • Hazard Category Code: 45-46-11-36/38-48/23/24/25-65
  • Safety Instruction: 53-45
  • Hazardous Material Identification: F T
  • Risk Phrases:R45
  • Safety Term:S53-45

Benzene-1,2,3,5-d4 Pricemore >>

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
TRC
B185288-10mg
Benzene-1,2,3,5-d4
14941-52-7
10mg
$ 64.00 2023-04-19
TRC
B185288-50mg
Benzene-1,2,3,5-d4
14941-52-7
50mg
$ 144.00 2023-04-19
TRC
B185288-100mg
Benzene-1,2,3,5-d4
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100mg
$ 196.00 2023-04-19

Additional information on Benzene-1,2,3,5-d4

Comprehensive Analysis of Benzene-1,2,3,5-d4 (CAS No. 14941-52-7): Applications and Industry Insights

Benzene-1,2,3,5-d4, identified by its CAS number 14941-52-7, is a deuterated analog of benzene, a fundamental aromatic hydrocarbon. This isotopically labeled compound has garnered significant attention in scientific research, particularly in NMR spectroscopy, mass spectrometry, and kinetic studies. The substitution of hydrogen atoms with deuterium (d4) at the 1, 2, 3, and 5 positions enhances its utility as an internal standard or tracer in analytical chemistry. Researchers increasingly seek deuterated benzene derivatives for their minimal interference in spectral analysis, making Benzene-1,2,3,5-d4 a critical tool in metabolomics and environmental monitoring.

The growing demand for isotope-labeled compounds aligns with advancements in precision medicine and green chemistry. A frequent search query—"Why use deuterated solvents in NMR?"—highlights its relevance. Unlike protiated benzene, Benzene-1,2,3,5-d4 reduces signal overlap, enabling clearer data interpretation. This property is vital for studies involving molecular dynamics or reaction mechanisms, where accurate hydrogen/deuterium exchange tracking is essential. Additionally, its stability under extreme conditions supports applications in material science, such as polymer degradation research.

From an industrial perspective, Benzene-1,2,3,5-d4 is pivotal in pharmaceutical development, especially for drug metabolism studies. Searches like "deuterated benzene in drug discovery" reflect this trend. By incorporating deuterium, researchers can modify pharmacokinetic profiles without altering biological activity—a principle leveraged in Deuterium Drug Design (DDD). This approach, combined with AI-driven molecular modeling, accelerates the identification of stable drug candidates. Furthermore, its role in environmental tracing addresses concerns about pollutant pathways, a hot topic in sustainability research.

Quality control of CAS No. 14941-52-7 requires stringent protocols, as impurities may affect experimental reproducibility. Common queries such as "How to store deuterated benzene?" emphasize the need for inert atmospheres and UV-protected containers to prevent degradation. Suppliers often provide certificates of analysis (CoA) to verify isotopic enrichment (>98% d4), ensuring compliance with ISO standards. The compound’s compatibility with HPLC and GC-MS systems further broadens its adoption in analytical laboratories worldwide.

Emerging discussions on circular economy and carbon footprint reduction have spurred interest in recycling deuterated reagents. Innovative purification techniques, like cryogenic distillation, extend the lifecycle of Benzene-1,2,3,5-d4, reducing costs for academic and industrial users. As machine learning optimizes synthetic routes, the scalability of such niche chemicals improves, addressing search trends like "cost-effective deuterated compounds". This synergy between technology and chemistry positions 14941-52-7 as a sustainable asset for future research.

In conclusion, Benzene-1,2,3,5-d4 exemplifies the intersection of tradition and innovation in chemical sciences. Its versatility across life sciences, materials engineering, and environmental analysis underscores its enduring value. By aligning with SEO-driven queries—such as "applications of deuterated aromatics" or "CAS 14941-52-7 suppliers"—this article bridges technical depth with real-world relevance, empowering researchers to leverage its full potential.

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