Cas no 350818-53-0 (3,4-Dichlorobenzoic-d3 Acid)

3,4-Dichlorobenzoic-d3 Acid is a deuterated analog of 3,4-dichlorobenzoic acid, where three hydrogen atoms are replaced by deuterium. This isotopic labeling enhances its utility in mass spectrometry and NMR studies, improving signal resolution and reducing interference in analytical applications. The compound is particularly valuable as an internal standard for quantitative analysis in environmental, pharmaceutical, and metabolic research due to its isotopic purity and structural stability. Its use ensures accurate tracking and measurement of the non-deuterated counterpart in complex matrices. The high chemical and isotopic integrity of 3,4-Dichlorobenzoic-d3 Acid makes it a reliable reference material for precise analytical workflows.
3,4-Dichlorobenzoic-d3 Acid structure
3,4-Dichlorobenzoic-d3 Acid structure
Product Name:3,4-Dichlorobenzoic-d3 Acid
CAS No:350818-53-0
MF:C7H4Cl2O2
MW:194.029945373535
CID:304575
PubChem ID:90472162
Update Time:2025-11-01

3,4-Dichlorobenzoic-d3 Acid Chemical and Physical Properties

Names and Identifiers

    • Benzoic-2,3,6-d3 acid,4,5-dichloro- (9CI)
    • 3,4-DICHLOROBENZOIC-2,5,6-D3 ACID
    • D98845
    • 3,4-Dichlorobenzoic acid-d3
    • 3,4-dichlorobenzoic-d3
    • HY-W015139S
    • CS-0568519
    • 350818-53-0
    • 3,4-Dichlorobenzoic-d3 Acid
    • Inchi: 1S/C7H4Cl2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)/i1D,2D,3D
    • InChI Key: VPHHJAOJUJHJKD-CBYSEHNBSA-N
    • SMILES: ClC1=C(C([2H])=C([2H])C(C(=O)O)=C1[2H])Cl

Computed Properties

  • Exact Mass: 192.9776650g/mol
  • Monoisotopic Mass: 192.9776650g/mol
  • Isotope Atom Count: 3
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 11
  • Rotatable Bond Count: 1
  • Complexity: 161
  • 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: 3.5
  • Topological Polar Surface Area: 37.3?2

3,4-Dichlorobenzoic-d3 Acid Pricemore >>

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3,4-Dichlorobenzoic-d3 Acid Related Literature

Additional information on 3,4-Dichlorobenzoic-d3 Acid

3,4-Dichlorobenzoic-d3 Acid: A Comprehensive Overview

3,4-Dichlorobenzoic-d3 Acid, also known as d3-3,4-Dichlorobenzoic Acid, is a specialized compound with the CAS number 350818-53-0. This compound is a deuterated derivative of 3,4-dichlorobenzoic acid, where three hydrogen atoms have been replaced with deuterium atoms. The substitution of hydrogen with deuterium is a common practice in various scientific fields, particularly in analytical chemistry and pharmaceutical research, to enhance the compound's stability and improve its detectability in spectroscopic analyses.

The structure of 3,4-Dichlorobenzoic-d3 Acid consists of a benzoic acid backbone with two chlorine atoms attached at the 3 and 4 positions of the benzene ring. The deuterium substitution occurs at specific positions on the molecule, which can influence its physical and chemical properties. This compound is widely used in research settings due to its unique properties and applications in areas such as drug metabolism studies, environmental analysis, and material science.

Recent advancements in the synthesis and application of d3-3,4-Dichlorobenzoic Acid have been documented in various scientific journals. For instance, researchers have explored its potential as a stable isotopic tracer in pharmacokinetic studies. By incorporating deuterium into the molecule, scientists can track the compound's behavior within biological systems more accurately. This has significant implications for drug development, where understanding the metabolism and elimination pathways of compounds is crucial.

In addition to its role in pharmaceutical research, 3,4-Dichlorobenzoic-d3 Acid has found applications in environmental science. It is used as a reference standard in mass spectrometry-based analyses to detect and quantify trace levels of pollutants in water and soil samples. The deuterium substitution enhances the compound's stability under harsh analytical conditions, making it an ideal choice for these applications.

The synthesis of d3-3,4-Dichlorobenzoic Acid involves a multi-step process that typically includes chlorination of benzoic acid followed by deuteration at specific positions. Recent studies have focused on optimizing these synthesis pathways to improve yield and purity. For example, researchers have employed novel catalysts and reaction conditions to achieve higher efficiency in the deuteration step.

The physical properties of 3,4-Dichlorobenzoic-d3 Acid include a melting point of approximately 210°C and a molecular weight of 216.5 g/mol. Its solubility characteristics make it suitable for use in various solvents commonly employed in analytical chemistry. The compound is also known for its thermal stability, which is advantageous for long-term storage and repeated use in experiments.

In terms of safety considerations, while d3-3,4-Dichlorobenzoic Acid is not classified as a hazardous material under normal handling conditions, it is essential to follow standard laboratory protocols when working with this compound. Proper ventilation and personal protective equipment should be used to minimize exposure risks.

The demand for 3,4-Dichlorobenzoic-d3 Acid has grown significantly due to its versatility across multiple scientific disciplines. Its role as a stable isotopic tracer has made it indispensable in modern research environments. As technological advancements continue to refine its synthesis and application methods, this compound will likely remain a valuable tool for scientists worldwide.

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