Cas no 20699-86-9 (Methyl 5-Nitrobenzobthiophene-2-carboxylate)

Methyl 5-Nitrobenzothiophene-2-carboxylate is a nitro-substituted benzothiophene derivative with significant utility in organic synthesis and pharmaceutical research. The compound features a carboxylate ester group at the 2-position and a nitro group at the 5-position of the benzothiophene core, enhancing its reactivity as an intermediate in heterocyclic chemistry. Its well-defined structure allows for precise functionalization, making it valuable for constructing complex molecules, particularly in medicinal chemistry for drug discovery. The nitro group facilitates further derivatization via reduction or nucleophilic substitution, while the ester moiety offers versatility for hydrolysis or transesterification. This compound is characterized by high purity and stability, ensuring reliable performance in synthetic applications.
Methyl 5-Nitrobenzobthiophene-2-carboxylate structure
20699-86-9 structure
Product Name:Methyl 5-Nitrobenzobthiophene-2-carboxylate
CAS No:20699-86-9
MF:C10H7NO4S
MW:237.231881380081
MDL:MFCD03618409
CID:910292
PubChem ID:1489057
Update Time:2025-05-21

Methyl 5-Nitrobenzobthiophene-2-carboxylate Chemical and Physical Properties

Names and Identifiers

    • Methyl 5-nitrobenzo[b]thiophene-2-carboxylate
    • 5-NITRO-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID METHYL ESTER
    • methyl 2-(5-nitrobenzo[b]thiophene)carboxylate
    • methyl 5-nitro-1-benzothiophene-2-carboxylate
    • methyl 5-nitrobenzo<b>thiophene-2-carboxylate
    • methyl 5-nitrobenzothiophene-2-carboxylate
    • Benzo[b]thiophene-2-carboxylic acid, 5-nitro-, methyl ester
    • OSVZEJHBIFIMJF-UHFFFAOYSA-N
    • STK357475
    • SBB098771
    • BBL022442
    • AK103148
    • AB0058331
    • Z4395
    • ST24025437
    • Methyl-5-nitro-benzo[b]
    • EN300-175149
    • Methyl5-nitrobenzo[b]thiophene-2-carboxylate
    • Methyl-5-nitro-benzo[b]thiophene-2-carboxylate
    • 20699-86-9
    • 9P-507S
    • AKOS004112154
    • SY103084
    • CS-0021629
    • DS-2500
    • SCHEMBL312497
    • A879489
    • AMY28922
    • MFCD03618409
    • DTXSID90363398
    • DB-334884
    • Methyl 5-Nitrobenzobthiophene-2-carboxylate
    • MDL: MFCD03618409
    • Inchi: 1S/C10H7NO4S/c1-15-10(12)9-5-6-4-7(11(13)14)2-3-8(6)16-9/h2-5H,1H3
    • InChI Key: OSVZEJHBIFIMJF-UHFFFAOYSA-N
    • SMILES: S1C(C(=O)OC)=CC2C=C(C=CC1=2)[N+](=O)[O-]

Computed Properties

  • Exact Mass: 237.01000
  • Monoisotopic Mass: 237.00957888g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 16
  • Rotatable Bond Count: 2
  • Complexity: 304
  • 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
  • Topological Polar Surface Area: 100
  • XLogP3: 3

Experimental Properties

  • Boiling Point: 393.2±22.0°C at 760 mmHg
  • PSA: 100.36000
  • LogP: 3.11930

Methyl 5-Nitrobenzobthiophene-2-carboxylate Security Information

Methyl 5-Nitrobenzobthiophene-2-carboxylate Customs Data

  • HS CODE:2934999090
  • Customs Data:

    China Customs Code:

    2934999090

    Overview:

    2934999090. Other heterocyclic compounds. VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:nothing. MFN tariff:6.5%. general tariff:20.0%

    Declaration elements:

    Product Name, component content, use to

    Summary:

    2934999090. other heterocyclic compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

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Methyl 5-Nitrobenzobthiophene-2-carboxylate Production Method

Additional information on Methyl 5-Nitrobenzobthiophene-2-carboxylate

Comprehensive Overview of Methyl 5-Nitrobenzobthiophene-2-carboxylate (CAS No. 20699-86-9): Properties, Applications, and Industry Insights

Methyl 5-Nitrobenzobthiophene-2-carboxylate (CAS No. 20699-86-9) is a specialized organic compound widely recognized for its unique structural features and versatile applications in pharmaceutical and material science research. This nitro-substituted benzothiophene derivative has garnered significant attention due to its potential as a key intermediate in the synthesis of bioactive molecules and advanced materials. With the growing demand for heterocyclic compounds in drug discovery, this compound has emerged as a valuable building block for researchers exploring novel therapeutic agents.

The molecular structure of Methyl 5-Nitrobenzobthiophene-2-carboxylate combines a benzothiophene core with strategically positioned nitro and ester functional groups. This arrangement contributes to its distinctive chemical reactivity, making it particularly useful in cross-coupling reactions and nucleophilic substitution processes. Recent studies highlight its role in developing small molecule inhibitors targeting various enzymatic pathways, aligning with current trends in precision medicine and targeted drug delivery systems.

In material science applications, CAS No. 20699-86-9 has shown promise in the development of organic semiconductors and photovoltaic materials. The compound's electron-withdrawing nitro group enhances its potential for creating charge-transfer complexes, a property highly sought after in optoelectronic devices. This aligns with the global push toward sustainable energy solutions and green chemistry initiatives, addressing frequently searched topics in scientific communities.

Quality control parameters for Methyl 5-Nitrobenzobthiophene-2-carboxylate typically include rigorous HPLC purity analysis and spectroscopic characterization (IR, NMR, MS). The compound's stability under various storage conditions makes it suitable for long-term research projects, though proper handling in anhydrous environments is recommended to preserve its integrity. These technical specifications respond to common queries from researchers regarding compound storage and handling protocols.

Recent patent literature reveals increasing applications of this benzothiophene derivative in agrochemical formulations and specialty chemicals. Its structural motifs appear in several crop protection agents, reflecting the agricultural industry's need for innovative solutions to address food security challenges—a topic generating substantial online search traffic. The compound's versatility also extends to dye chemistry, where its conjugated system contributes to colorfast properties.

Synthetic methodologies for CAS No. 20699-86-9 continue to evolve, with recent publications describing improved catalytic processes that enhance yield and reduce environmental impact. These advancements answer growing researcher interest in green synthesis techniques and atom-efficient reactions. The compound's production typically involves multi-step organic synthesis from commercially available thiophene precursors, with careful control of nitration conditions being crucial for optimal results.

Market analysis indicates steady growth in demand for Methyl 5-Nitrobenzobthiophene-2-carboxylate, particularly from contract research organizations and academic laboratories. This trend correlates with increased investment in pharmaceutical R&D and material innovation programs worldwide. Suppliers now offer various packaging options, from milligram-scale quantities for initial screening to kilogram batches for process development, addressing diverse customer needs frequently searched in procurement databases.

From a regulatory perspective, proper safety data sheets and handling guidelines must accompany all shipments of this compound. While not classified as hazardous under standard protocols, appropriate laboratory PPE should be used during handling—a precautionary measure that responds to common workplace safety queries. The compound's environmental fate and biodegradation characteristics remain active research areas, particularly concerning green chemistry metrics and sustainability assessments.

Future research directions for Methyl 5-Nitrobenzobthiophene-2-carboxylate may explore its potential in metal-organic frameworks (MOFs) or as a ligand in catalytic systems. The compound's structural features suggest possible applications in emerging fields like molecular electronics and supramolecular chemistry—topics generating increasing scholarly interest. These potential applications align with current searches for next-generation materials and nanotechnology innovations across scientific databases.

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