Cas no 27914-54-1 (4-Methoxy-d3-benzoic Acid)

4-Methoxy-d3-benzoic Acid is a deuterated derivative of 4-methoxybenzoic acid, where three hydrogen atoms are replaced by deuterium. This isotopic labeling enhances the compound's utility in NMR spectroscopy and mass spectrometry, providing distinct spectral signatures for precise analytical applications. The incorporation of deuterium also improves metabolic stability, making it valuable in pharmacokinetic and tracer studies. Its high chemical purity and isotopic enrichment ensure reliable performance in research settings, particularly in mechanistic studies and isotope dilution techniques. The compound is commonly employed as an internal standard or reference material in quantitative analysis, offering exceptional accuracy in detection and measurement.
4-Methoxy-d3-benzoic Acid structure
4-Methoxy-d3-benzoic Acid structure
Product Name:4-Methoxy-d3-benzoic Acid
CAS No:27914-54-1
MF:C8H8O3
MW:155.165807723999
CID:253944
PubChem ID:22796081
Update Time:2025-05-21

4-Methoxy-d3-benzoic Acid Chemical and Physical Properties

Names and Identifiers

    • Benzoic acid,4-(methoxy-d3)- (9CI)
    • (Carboxyl-14C)-nicotinsaeure
    • [1-14C]-nicotinic acid
    • [carboxy-14C]-nicotinic acid
    • [carboxyl-14C]nicotinate
    • [CD3]-anisic acid
    • 3-Pyridinecarboxylic-14C acid (9CI)
    • 4-trideuteriomethoxy-benzoic acid
    • AC1LD8VU
    • nicotinic acid, [carboxy-14C]-
    • p-methoxy-d3-benzoic acid
    • 4-(2H3)methoxybenzoic acid
    • HY-150664S
    • CS-0541594
    • 27914-54-1
    • EN300-7699962
    • 4-((2)H3)methoxybenzoic acid
    • 4-(trideuteriomethoxy)benzoic acid
    • 4-(Methoxy-d3)benzoic acid
    • 4-Methoxy-d3-benzoic acid
    • A935609
    • SCHEMBL11760416
    • 4-Methoxy-benzoic acid-d3
    • D97947
    • 4-Methoxy-d3-benzoicAcid:(27914-54-1)
    • DB-316654
    • ZEYHEAKUIGZSGI-FIBGUPNXSA-N
    • p-Anisic-a,a,a-d3 Acid; 4-(Trideuteromethoxy)benzoic Acid
    • 4-Methoxy-d3-benzoic Acid
    • Inchi: 1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)/i1D3
    • InChI Key: ZEYHEAKUIGZSGI-FIBGUPNXSA-N
    • SMILES: O(C([2H])([2H])[2H])C1C=CC(C(=O)O)=CC=1

Computed Properties

  • Exact Mass: 155.066
  • Monoisotopic Mass: 155.066
  • Isotope Atom Count: 3
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 11
  • Rotatable Bond Count: 2
  • Complexity: 136
  • 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: 46.5A^2

Experimental Properties

  • Color/Form: No data avaiable
  • Density: 1.2±0.1 g/cm3
  • Melting Point: No data available
  • Boiling Point: 278.3±13.0 °C at 760 mmHg
  • Flash Point: 115.5±13.3 °C
  • Vapor Pressure: No data available

4-Methoxy-d3-benzoic Acid Security Information

4-Methoxy-d3-benzoic Acid Pricemore >>

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4-Methoxy-d3-benzoic Acid Related Literature

Additional information on 4-Methoxy-d3-benzoic Acid

4-Methoxy-d3-Benzoic Acid: A Comprehensive Overview

4-Methoxy-d3-Benzoic Acid, also known by its CAS Registry Number CAS No. 27914-54-1, is a compound of significant interest in various scientific and industrial applications. This compound is a derivative of benzoic acid, with a methoxy group (-OCH3) attached at the para position and three deuterium atoms incorporated into its structure. The presence of deuterium atoms makes it a valuable tool in isotopic labeling studies, particularly in fields such as pharmacology, biochemistry, and analytical chemistry.

The synthesis of 4-Methoxy-d3-Benzoic Acid involves advanced chemical methodologies, including isotopic substitution techniques. Researchers have explored various routes to achieve high yields and purity levels, often employing catalytic hydrogenation or substitution reactions under controlled conditions. The incorporation of deuterium atoms enhances the stability of the compound and provides unique spectroscopic properties, making it ideal for use in nuclear magnetic resonance (NMR) studies.

In recent years, the application of 4-Methoxy-d3-Benzoic Acid has expanded significantly. One notable area of research is its role in drug discovery and development. By serving as an isotopically labeled precursor, this compound enables scientists to study the pharmacokinetics and metabolism of drugs with greater precision. For instance, studies have demonstrated its utility in tracing the metabolic pathways of pharmaceutical agents, providing critical insights into drug efficacy and toxicity.

Another emerging application of 4-Methoxy-d3-Benzoic Acid is in the field of environmental science. Researchers have utilized this compound as a stable isotope tracer to investigate the fate and transport of organic pollutants in aquatic ecosystems. Its deuterium labeling allows for precise tracking of chemical transformations under various environmental conditions, contributing to our understanding of contaminant behavior and remediation strategies.

The chemical properties of 4-Methoxy-d3-Benzoic Acid are well-documented, with a molecular formula of C8H7DO4 and a molecular weight of approximately 165 g/mol. Its solubility characteristics make it suitable for use in both aqueous and organic solvents, depending on the experimental requirements. The compound exhibits a melting point around 200°C, which is slightly lower than its non-deuterated counterpart due to the isotopic substitution effect.

In terms of spectroscopic analysis, 4-Methoxy-d3-Benzoic Acid displays distinct NMR signals that are highly sensitive to the presence of deuterium atoms. This property has been exploited in developing novel analytical methods for detecting trace amounts of organic compounds in complex matrices. Recent advancements in NMR technology have further enhanced the utility of this compound in high-resolution metabolomics studies.

The demand for 4-Methoxy-d3-Benzoic Acid has grown steadily due to its versatility across multiple disciplines. However, its production remains a specialized process requiring expertise in isotopic chemistry. Several research groups are currently investigating more efficient synthesis pathways to meet the increasing demand while maintaining high-quality standards.

In conclusion, 4-Methoxy-d3-Benzoic Acid, with its unique isotopic properties and diverse applications, continues to be a valuable asset in contemporary scientific research. As advancements in isotopic labeling techniques unfold, this compound is expected to play an even more pivotal role in driving innovation across various fields.

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