Cas no 99334-37-9 (5-nitro-2-sulfanylbenzoic acid)

5-Nitro-2-sulfanylbenzoic acid is a versatile intermediate in organic synthesis, characterized by the presence of both a nitro (–NO?) and a sulfanyl (–SH) group on a benzoic acid scaffold. The nitro group enhances electrophilic reactivity, making it useful in substitution and reduction reactions, while the sulfanyl moiety allows for further functionalization, such as thioether formation. This compound is particularly valuable in pharmaceutical and agrochemical research, where it serves as a precursor for bioactive molecules. Its distinct structural features enable selective modifications, facilitating the development of complex derivatives. High purity and stability under controlled conditions ensure reliable performance in synthetic applications.
5-nitro-2-sulfanylbenzoic acid structure
99334-37-9 structure
Product Name:5-nitro-2-sulfanylbenzoic acid
CAS No:99334-37-9
MF:C7H5NO4S
MW:199.183900594711
CID:750273
PubChem ID:13622272
Update Time:2025-05-20

5-nitro-2-sulfanylbenzoic acid Chemical and Physical Properties

Names and Identifiers

    • Benzoic acid, 2-mercapto-5-nitro-
    • 2-mercapto-5-nitroBenzoic acid
    • 5-nitro-2-sulfanylbenzoic acid
    • 2-Mercapto-5-nitro-benzoic acid
    • 2-Mercapto-5-nitro-Benzoicacid
    • DTXSID30545237
    • A19373
    • AKOS010616348
    • 99334-37-9
    • 5-nitrothiosalicylic acid
    • YHKUPPYODIHLRV-UHFFFAOYSA-N
    • SCHEMBL6510484
    • EN300-106401
    • FT-0768926
    • Inchi: 1S/C7H5NO4S/c9-7(10)5-3-4(8(11)12)1-2-6(5)13/h1-3,13H,(H,9,10)
    • InChI Key: YHKUPPYODIHLRV-UHFFFAOYSA-N
    • SMILES: SC1=CC=C(C=C1C(=O)O)[N+](=O)[O-]

Computed Properties

  • Exact Mass: 198.99392881g/mol
  • Monoisotopic Mass: 198.99392881g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 13
  • Rotatable Bond Count: 1
  • Complexity: 227
  • 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: 1.6
  • Topological Polar Surface Area: 84.1?2

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Additional information on 5-nitro-2-sulfanylbenzoic acid

5-Nitro-2-sulfanylbenzoic Acid (CAS No. 99334-37-9): Properties, Applications, and Market Insights

5-Nitro-2-sulfanylbenzoic acid (CAS No. 99334-37-9) is a specialized organic compound with significant relevance in pharmaceutical and chemical research. This aromatic carboxylic acid derivative features a nitro group (-NO2) and a sulfanyl (-SH) moiety, making it a versatile intermediate for synthesizing bioactive molecules. Its molecular formula is C7H5NO4S, with a molar mass of 199.18 g/mol. The compound's unique structure enables diverse applications, particularly in drug discovery and material science.

The chemical properties of 5-nitro-2-sulfanylbenzoic acid include moderate solubility in polar organic solvents like ethanol and dimethyl sulfoxide (DMSO), while exhibiting limited solubility in water. Its melting point ranges between 180-185°C, and it demonstrates stability under standard storage conditions. Researchers value this compound for its role as a building block in heterocyclic compound synthesis, particularly for creating benzothiazole derivatives with potential biological activities.

In pharmaceutical applications, 5-nitro-2-sulfanylbenzoic acid CAS 99334-37-9 serves as a precursor for developing novel therapeutic agents. Recent studies highlight its utility in designing enzyme inhibitors and antimicrobial compounds. The nitro group enhances electron-withdrawing properties, while the sulfanyl moiety provides nucleophilic character, enabling diverse chemical transformations. These features make it valuable for creating targeted drug molecules in cancer research and infectious disease treatment.

The compound's relevance extends to material science, where researchers explore its potential in organic electronic materials. Its conjugated π-system and functional groups offer opportunities for developing novel semiconductors or photoactive materials. Current investigations focus on its derivatives for organic light-emitting diodes (OLEDs) and photovoltaic applications, aligning with the growing demand for sustainable energy solutions.

Market analysis indicates steady growth in demand for 5-nitro-2-sulfanylbenzoic acid suppliers, driven by pharmaceutical R&D and specialty chemical production. The global market for fine chemical intermediates is projected to expand at a CAGR of 5.8% from 2023 to 2030, with nitrobenzoic acid derivatives representing a significant segment. Manufacturers emphasize high-purity grades (>98%) to meet research and industrial requirements, with Asia-Pacific emerging as a key production hub.

Quality control standards for CAS 99334-37-9 products typically include HPLC purity analysis, melting point verification, and spectroscopic characterization (IR, NMR). Storage recommendations suggest keeping the compound in airtight containers at room temperature, protected from light and moisture to maintain stability. Proper handling procedures include using personal protective equipment, though the compound doesn't fall under hazardous material classifications.

Recent scientific literature highlights innovative applications of 5-nitro-2-sulfanylbenzoic acid derivatives in medicinal chemistry. A 2023 study demonstrated its utility in creating novel antibacterial agents effective against drug-resistant strains. Another research team utilized the compound as a scaffold for developing selective kinase inhibitors, showcasing its versatility in drug design. These developments align with current healthcare priorities addressing antimicrobial resistance and targeted cancer therapies.

Synthetic methodologies for 5-nitro-2-sulfanylbenzoic acid preparation typically involve nitration of appropriate benzoic acid precursors followed by thiolation reactions. Modern approaches emphasize greener chemistry principles, including catalytic methods and solvent optimization. Process chemists continue to refine production techniques to improve yields and reduce environmental impact, responding to industry sustainability initiatives.

Analytical techniques for characterizing 5-nitro-2-sulfanylbenzoic acid structure include mass spectrometry for molecular weight confirmation and X-ray crystallography for solid-state structure determination. These methods ensure accurate compound identification and purity assessment, critical for research reproducibility. Advanced spectroscopic analyses help elucidate its reactivity patterns and intermolecular interactions.

Regulatory status of 99334-37-9 chemical substance varies by jurisdiction, with most regions classifying it as a standard laboratory chemical. Researchers should consult local regulations regarding transportation and disposal. The compound's non-hazardous nature simplifies logistics compared to more reactive substances, facilitating global research collaboration and material exchange.

Future research directions for 5-nitro-2-sulfanylbenzoic acid applications include exploring its potential in nanotechnology and bioimaging. Preliminary studies suggest its derivatives could serve as fluorescent probes or molecular sensors. The compound's modular structure allows for systematic modifications to tune electronic and optical properties, making it attractive for developing smart materials and diagnostic tools.

For researchers sourcing 5-nitro-2-sulfanylbenzoic acid CAS No. 99334-37-9, key considerations include supplier reliability, batch-to-batch consistency, and technical support availability. Reputable manufacturers provide comprehensive analytical data and custom synthesis options to meet specific research needs. The compound's growing importance in life sciences ensures continued interest from academic and industrial laboratories worldwide.

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