Cas no 207742-73-2 (o-toluic-d7 acid)

o-Toluic-d7 acid is a deuterated derivative of o-toluic acid, where seven hydrogen atoms are replaced by deuterium, enhancing its utility in analytical and research applications. This isotopically labeled compound is particularly valuable as an internal standard in mass spectrometry, ensuring precise quantification by minimizing interference from non-labeled analogs. Its high isotopic purity (>98%) and chemical stability make it suitable for use in kinetic studies, metabolic research, and pharmaceutical development. The incorporation of deuterium also reduces metabolic degradation, improving traceability in in vivo studies. o-Toluic-d7 acid is synthesized under controlled conditions to maintain consistency, making it a reliable tool for advanced chemical and biochemical investigations.
o-toluic-d7 acid structure
o-toluic-d7 acid structure
Product Name:o-toluic-d7 acid
CAS No:207742-73-2
MF:C8H8O2
MW:143.191054344177
CID:910512
PubChem ID:71310110
Update Time:2025-10-31

o-toluic-d7 acid Chemical and Physical Properties

Names and Identifiers

    • o-toluic-d7 acid
    • HY-41494S
    • O-Toluic acid-d7
    • DTXSID10746068
    • SCHEMBL12076335
    • 6-(Methyl-D3)-benzoic-2,3,4,5-D4 Acid; Benzoic-2,3,4,5-d4 acid, 6-(methyl-d3)- (9CI, ACI); 6-(Methyl-d3)benzoic-2,3,4,5-d4 acid (ACI); 2,3,4,5-Tetradeuterio-6-(trideuteriomethyl)benzoic acid; 2-Methylbenzoic acid D7
    • 2-(~2~H_3_)Methyl(~2~H_4_)benzoic acid
    • CS-0374758
    • D99119
    • 2,3,4,5-tetradeuterio-6-(trideuteriomethyl)benzoic acid
    • 2-(?H?)methyl(?H?)benzoic acid
    • 6-(Methyl-D3)-benzoic-2,3,4,5-D4 Acid
    • J-013613
    • o-Toluic acid-d7(ring-d4,methyl-d3)
    • 207742-73-2
    • MFCD00002478
    • Inchi: 1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)/i1D3,2D,3D,4D,5D
    • InChI Key: ZWLPBLYKEWSWPD-AAYPNNLASA-N
    • SMILES: OC(C1C([2H])=C([2H])C([2H])=C([2H])C=1C([2H])([2H])[2H])=O

Computed Properties

  • Exact Mass: 143.096366715g/mol
  • Monoisotopic Mass: 143.096366715g/mol
  • Isotope Atom Count: 7
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 10
  • Rotatable Bond Count: 1
  • Complexity: 131
  • 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: 2.5
  • Topological Polar Surface Area: 37.3?2

Experimental Properties

  • Color/Form: NA
  • Density: 1.2±0.1 g/cm3
  • Boiling Point: 260.9±9.0 °C at 760 mmHg
  • Flash Point: 260.2±25.9 °C

o-toluic-d7 acid Security Information

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Additional information on o-toluic-d7 acid

Professional Introduction to o-Toluic-d7 Acid (CAS No. 207742-73-2)

The compound o-toluic-d7 acid, with the chemical identifier CAS No. 207742-73-2, is a deuterated derivative of o-toluic acid. This specialized chemical entity has garnered significant attention in the field of pharmaceutical research and industrial applications due to its unique isotopic properties and structural advantages. Deuterated compounds, particularly those incorporating deuterium atoms (2H), are widely employed in various scientific domains to enhance the precision of analytical techniques and to study metabolic pathways with greater accuracy.

In recent years, the demand for isotopically labeled compounds has surged, driven by advancements in mass spectrometry and nuclear magnetic resonance (NMR) spectroscopy. These techniques benefit immensely from the increased resolution and sensitivity offered by deuterated analogs, which minimize interference from natural abundances of hydrogen isotopes. The o-toluic-d7 acid serves as a valuable tool in these contexts, providing researchers with a reliable and high-purity substrate for structural elucidation and dynamic studies.

The synthesis of o-toluic-d7 acid involves meticulous chemical processes that ensure the precise incorporation of deuterium atoms at specific positions within the molecular framework. This is typically achieved through methods such as deuterium exchange or catalytic hydrogenation using deuterated reagents. The resulting compound exhibits chemical and physical properties that are closely analogous to its non-deuterated counterpart, making it an ideal substitute in scenarios where isotopic labeling is required without altering the core pharmacophoric features.

One of the most compelling applications of o-toluic-d7 acid lies in its utility as an internal standard in analytical chemistry. Internal standards are essential for quantitative analysis, particularly in techniques like gas chromatography-mass spectrometry (GC-MS) and liquid chromatography-mass spectrometry (LC-MS). By incorporating a known amount of o-toluic-d7 acid into a sample matrix, researchers can accurately quantify target analytes by comparing their relative abundances to that of the internal standard. This approach enhances method specificity and reliability, thereby improving the overall quality of analytical results.

Beyond analytical applications, o-toluic-d7 acid has found relevance in pharmaceutical research, particularly in drug metabolism studies. Understanding how a drug is metabolized within the body is crucial for optimizing its therapeutic efficacy and minimizing potential side effects. The use of deuterated compounds like o-toluic-d7 acid allows researchers to trace metabolic pathways with exceptional clarity, facilitating the identification of key enzymatic interactions and degradation products. This information is invaluable for designing more effective drugs with improved pharmacokinetic profiles.

The structural integrity of o-toluic-d7 acid makes it a suitable candidate for use in synthetic chemistry as well. Its molecular framework, which includes a benzene ring substituted with a carboxylic acid group and a methyl group at the ortho position, provides a versatile platform for further functionalization. Chemists can leverage this structure to develop novel derivatives with tailored properties, which may exhibit enhanced stability or bioavailability when used in pharmaceutical formulations.

In industrial settings, the demand for high-purity chemicals like o-toluic-d7 acid has led to advancements in production methodologies that prioritize efficiency and environmental sustainability. Modern synthetic routes often incorporate green chemistry principles, such as solvent recovery systems and catalytic processes that minimize waste generation. These innovations not only reduce operational costs but also align with global efforts to promote sustainable manufacturing practices.

The role of isotopically labeled compounds in environmental monitoring cannot be overstated either. Techniques such as stable isotope labeling can be employed to study environmental pollutants and their degradation products. For instance, incorporating deuterium into organic compounds allows scientists to track their movement through ecosystems more effectively, providing insights into contamination sources and remediation strategies.

The future prospects for o-toluic-d7 acid are promising, given its versatility and utility across multiple scientific disciplines. As research continues to evolve, new applications will undoubtedly emerge, further solidifying its importance in both academic and industrial contexts. Collaborative efforts between chemists, biologists, and engineers will continue to drive innovation, ensuring that compounds like o-toluic-d7 acid remain at the forefront of scientific discovery.

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