Cas no 4865-84-3 (2-(1,2-benzoxazol-3-yl)acetic acid)

2-(1,2-Benzoxazol-3-yl)acetic acid is a heterocyclic carboxylic acid featuring a benzoxazole core linked to an acetic acid moiety. This compound is of interest in medicinal chemistry and organic synthesis due to its structural versatility, serving as a key intermediate in the development of pharmacologically active molecules. The benzoxazole ring contributes to enhanced stability and potential bioactivity, while the acetic acid group allows for further functionalization. Its well-defined chemical properties make it suitable for applications in drug discovery, particularly in the design of enzyme inhibitors or receptor modulators. The compound is typically characterized by high purity and consistent performance in synthetic workflows.
2-(1,2-benzoxazol-3-yl)acetic acid structure
4865-84-3 structure
Product Name:2-(1,2-benzoxazol-3-yl)acetic acid
CAS No:4865-84-3
MF:C9H7NO3
MW:177.156782388687
MDL:MFCD02180388
CID:45381
PubChem ID:301729
Update Time:2025-10-29

2-(1,2-benzoxazol-3-yl)acetic acid Chemical and Physical Properties

Names and Identifiers

    • 2-(1,2-Benzisoxazol-3-yl)acetic acid
    • 1,2-Benzisoxazole-3-acetic Acid
    • 1,?2-?Benzisoxazol-?3-?ylacetic Acid
    • 1,2-Benzisoxazol-3-ylacetic acid
    • 1,2-Benzisoxazol-3-ylacetic
    • 1,2-BENZISOXAZOLE-3-METHANECARBONIC ACID
    • (Benzo[d]isoxazol-3-yl)aceticacid
    • 2-(Benzisoxazol-3-yl)acetic acid
    • 2-(Benzo[d]isoxazol-3-yl)acetic acid
    • Benzisoxazol-3-ylacetic acid
    • NSC 179803
    • Benzo[d]isoxazol-3-yl-acetic acid
    • 2-(1,2-benzoxazol-3-yl)acetic acid
    • CCG-44972
    • AE-508/09521058
    • Z99600464
    • CHEMBL3792472
    • SB37328
    • NS00120548
    • 4865-84-3
    • EN300-14336
    • AC-22758
    • 1,2-benzoxazol-3-ylacetic acid
    • SCHEMBL75124
    • AC-27285
    • B2912
    • AMY13601
    • 1,?2-?Benzisoxazol-?3-?ylacetic Acid
    • Q27463958
    • A7347
    • MFCD02180388
    • CS-W017376
    • NSC-179803
    • J-506217
    • Oprea1_695883
    • Maybridge1_005391
    • 10W-0718
    • NVU
    • SR-01000634770-1
    • F2190-0005
    • 1,2-benzisoxazol-3yl-acetic acid
    • 2-benzo[d]isoxazol-3-yl-acetic acid
    • BVSIAYQIMUUCRW-UHFFFAOYSA-N
    • SDCCGMLS-0066152.P001
    • DTXSID80306794
    • SY026530
    • BDBM50162495
    • FT-0608352
    • 2-(benzo[d]isoxazol-3-yl)-acetic acid
    • (1,2-Benzisoxazol-3-yl)acetic Acid
    • AKOS001105745
    • HMS556N01
    • 2-(1,2-Benzoxazol-3-Yl)ethanoic Acid
    • NSC179803
    • DB-049825
    • 1,2-Benzisoxazole-3-aceticacid
    • DB-010704
    • MDL: MFCD02180388
    • Inchi: 1S/C9H7NO3/c11-9(12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H,11,12)
    • InChI Key: BVSIAYQIMUUCRW-UHFFFAOYSA-N
    • SMILES: O1C2C=CC=CC=2C(CC(=O)O)=N1

Computed Properties

  • Exact Mass: 177.04300
  • Monoisotopic Mass: 177.043
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 13
  • Rotatable Bond Count: 2
  • Complexity: 207
  • 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
  • Surface Charge: 0
  • Tautomer Count: nothing
  • XLogP3: 1.2
  • Topological Polar Surface Area: 63.3A^2

Experimental Properties

  • Color/Form: Uncertain
  • Density: 1.394
  • Melting Point: 127.0 to 131.0 deg-C
  • Boiling Point: 377.3 ℃ at 760 mmHg
  • Flash Point: 182°C
  • PSA: 63.33000
  • LogP: 1.45490
  • Solubility: Uncertain

2-(1,2-benzoxazol-3-yl)acetic acid Security Information

2-(1,2-benzoxazol-3-yl)acetic acid 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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2-(1,2-benzoxazol-3-yl)acetic acid Related Literature

Additional information on 2-(1,2-benzoxazol-3-yl)acetic acid

Comprehensive Guide to 2-(1,2-benzoxazol-3-yl)acetic acid (CAS No. 4865-84-3): Properties, Applications, and Market Insights

2-(1,2-benzoxazol-3-yl)acetic acid (CAS No. 4865-84-3) is a specialized organic compound with significant relevance in pharmaceutical and agrochemical research. This heterocyclic derivative, featuring a benzoxazole core linked to an acetic acid moiety, has garnered attention for its versatile applications in drug discovery and material science. Researchers frequently search for "2-(1,2-benzoxazol-3-yl)acetic acid synthesis" or "benzoxazole derivatives applications," reflecting its growing importance in modern chemistry.

The molecular structure of 2-(1,2-benzoxazol-3-yl)acetic acid combines aromatic character with carboxylic acid functionality, making it a valuable intermediate. With a molecular weight of 191.17 g/mol, this white to off-white crystalline powder exhibits moderate solubility in polar organic solvents. Recent studies highlight its potential as a building block for "pharmaceutical intermediates" and "biologically active compounds," particularly in developing novel anti-inflammatory and antimicrobial agents.

In pharmaceutical applications, 2-(1,2-benzoxazol-3-yl)acetic acid serves as a key precursor for various drug candidates. The "benzoxazole acetic acid derivatives" class has shown promise in targeting specific enzymes and receptors, with researchers investigating their potential in treating metabolic disorders. The compound's structural features enable diverse chemical modifications, answering frequent queries about "modification strategies for benzoxazole compounds" in medicinal chemistry.

The agrochemical sector utilizes 2-(1,2-benzoxazol-3-yl)acetic acid in developing novel plant protection agents. Its heterocyclic framework contributes to the design of environmentally friendly pesticides, addressing current concerns about "green chemistry in agriculture." Industry reports indicate growing demand for "sustainable crop protection chemicals," where this compound plays a strategic role in formulation development.

Material science applications of 2-(1,2-benzoxazol-3-yl)acetic acid include its use in organic electronics and specialty polymers. The compound's conjugated system and functional groups make it suitable for creating "organic semiconductor materials" and "photovoltaic components." These applications align with trending searches for "organic electronic materials 2024" and "next-generation display technologies."

Quality specifications for 2-(1,2-benzoxazol-3-yl)acetic acid typically require ≥98% purity, with HPLC analysis confirming composition. Proper storage conditions (2-8°C in airtight containers) ensure stability, addressing common questions about "handling benzoxazole derivatives." Analytical techniques like NMR, MS, and IR spectroscopy provide comprehensive characterization, crucial for researchers investigating "structural confirmation of heterocyclic acids."

The global market for 2-(1,2-benzoxazol-3-yl)acetic acid reflects increasing demand from Asia-Pacific research centers and European pharmaceutical companies. Market analysts note particular interest in "custom synthesis of benzoxazole compounds" and "bulk pharmaceutical intermediates." Current pricing trends show stability, with supply chains adapting to meet growing requirements from both academic and industrial sectors.

Environmental and safety considerations for 2-(1,2-benzoxazol-3-yl)acetic acid follow standard laboratory protocols. While not classified as hazardous under normal conditions, proper PPE (lab coat, gloves, eye protection) is recommended during handling. These precautions respond to frequent queries about "safety measures for handling organic acids" in research settings.

Future research directions for 2-(1,2-benzoxazol-3-yl)acetic acid include exploration of its coordination chemistry and potential in metal-organic frameworks (MOFs). The scientific community shows growing interest in "benzoxazole-based ligands" and "functional materials design," positioning this compound as a valuable tool for advanced material development. Recent patent filings indicate expanding intellectual property surrounding its derivatives.

For researchers seeking 2-(1,2-benzoxazol-3-yl)acetic acid, multiple specialty chemical suppliers offer the compound in various quantities. Technical specifications typically include detailed certificates of analysis, addressing the need for "high-purity research chemicals." Current literature references provide additional synthesis protocols and application studies, supporting the compound's role in cutting-edge chemical research.

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