Cas no 207845-31-6 (3-Furan-2-yl-benzoic acid methyl ester)

3-Furan-2-yl-benzoic acid methyl ester is a furan-substituted benzoic acid derivative, serving as a versatile intermediate in organic synthesis and pharmaceutical research. Its structural features, combining a furan ring with a benzoate ester, make it valuable for constructing complex heterocyclic compounds. The ester group enhances solubility in organic solvents, facilitating further functionalization. This compound is particularly useful in medicinal chemistry for the development of bioactive molecules, owing to its potential as a scaffold for drug discovery. Its stability under standard laboratory conditions ensures reliable handling and storage. Researchers favor it for its synthetic flexibility and compatibility with various reaction conditions.
3-Furan-2-yl-benzoic acid methyl ester structure
207845-31-6 structure
Product Name:3-Furan-2-yl-benzoic acid methyl ester
CAS No:207845-31-6
MF:C12H10O3
MW:202.206003665924
CID:821124
PubChem ID:4289272
Update Time:2025-11-02

3-Furan-2-yl-benzoic acid methyl ester Chemical and Physical Properties

Names and Identifiers

    • 3-Furan-2-yl-benzoic acid methyl ester
    • Methyl 3-(2-furyl)benzoate
    • methyl 3-(furan-2-yl)benzoate
    • 3-Furan-2-ylbenzoic acid methyl ester
    • OR7546
    • Inchi: 1S/C12H10O3/c1-14-12(13)10-5-2-4-9(8-10)11-6-3-7-15-11/h2-8H,1H3
    • InChI Key: JIFLATATBSNBKH-UHFFFAOYSA-N
    • SMILES: O1C=CC=C1C1C=CC=C(C(=O)OC)C=1

Computed Properties

  • Exact Mass: 202.06300
  • Monoisotopic Mass: 202.063
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 15
  • Rotatable Bond Count: 3
  • 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
  • Topological Polar Surface Area: 39.4A^2
  • XLogP3: 2.5

Experimental Properties

  • Density: 1.152
  • Boiling Point: 318°C at 760 mmHg
  • Flash Point: 146.1°C
  • Refractive Index: 1.538
  • PSA: 39.44000
  • LogP: 2.73320

3-Furan-2-yl-benzoic acid methyl ester Security Information

  • Hazard Statement: Irritant
  • Hazardous Material Identification: Xi

3-Furan-2-yl-benzoic acid methyl ester Customs Data

  • HS CODE:2932190090
  • Customs Data:

    China Customs Code:

    2932190090

    Overview:

    2932190090 Other structurally non fused furan ring compounds. VAT:17.0% Tax refund rate:9.0% Regulatory conditions:nothing MFN tariff:6.5% general tariff:20.0%

    Declaration elements:

    Product Name, component content, use to

    Summary:

    2932190090 other compounds containing an unfused furan ring (whether or not hydrogenated) in the structure VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:20.0%

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Additional information on 3-Furan-2-yl-benzoic acid methyl ester

3-Furan-2-yl-benzoic Acid Methyl Ester (CAS No. 207845-31-6): Properties, Applications, and Market Insights

3-Furan-2-yl-benzoic acid methyl ester (CAS No. 207845-31-6) is a specialized organic compound that has garnered significant attention in the fields of pharmaceutical research, agrochemical development, and material science. This ester derivative, featuring a furan ring and a benzoic acid methyl ester moiety, exhibits unique chemical properties that make it valuable for various synthetic applications. In this comprehensive overview, we delve into its molecular structure, physicochemical characteristics, industrial uses, and emerging trends.

The molecular formula of 3-Furan-2-yl-benzoic acid methyl ester is C12H10O3, with a molecular weight of 202.21 g/mol. Its structure combines the aromaticity of the benzene ring with the heterocyclic nature of the furan group, offering versatile reactivity. Researchers often explore its potential as an intermediate in the synthesis of bioactive molecules, particularly in drug discovery programs targeting inflammation and metabolic disorders. The compound's methyl ester functionality enhances its solubility in organic solvents, facilitating purification and handling in laboratory settings.

Recent studies highlight the role of 3-Furan-2-yl-benzoic acid derivatives in green chemistry initiatives. As industries shift toward sustainable practices, this compound's compatibility with eco-friendly catalysts (e.g., enzymatic esterification) aligns with the global demand for low-environmental-impact syntheses. A 2023 market analysis by Chemical & Engineering News identified furan-based esters as a growing segment, driven by their applications in biodegradable polymers and renewable energy storage materials.

In pharmaceutical contexts, CAS 207845-31-6 serves as a precursor for novel small-molecule therapeutics. Its structural motifs appear in investigational drugs for diabetes management, where researchers modify the furan-benzoate scaffold to enhance pharmacokinetic profiles. Additionally, agrochemical companies utilize analogous compounds to develop next-generation crop protection agents with improved target specificity and reduced ecological toxicity.

The synthesis of 3-Furan-2-yl-benzoic acid methyl ester typically involves Pd-catalyzed cross-coupling reactions between halogenated benzoates and furan boronic acids—a process optimized for high yield and minimal byproducts. Analytical techniques like HPLC and NMR spectroscopy ensure purity standards exceed 98%, critical for research-grade applications. Suppliers frequently address FAQs regarding storage conditions (recommended: 2-8°C under inert atmosphere) and compatibility with common reagents.

Emerging applications in OLED materials have expanded the commercial relevance of this compound. Its conjugated π-electron system contributes to luminescent properties when incorporated into organic semiconductors—a hotspot area as flexible electronics gain market traction. Patent filings from 2020-2023 reveal increasing use of furan-containing esters in optoelectronic devices, reflecting interdisciplinary innovation.

From a regulatory perspective, 3-Furan-2-yl-benzoic acid methyl ester is not classified under restricted substance lists in major markets (US EPA, REACH). However, manufacturers emphasize adherence to Good Laboratory Practices (GLP) during production to meet ISO certification requirements. The compound's LD50 data (oral, rat >2000 mg/kg) supports its safety profile for controlled industrial use.

Market projections indicate steady growth for CAS 207845-31-6 at a CAGR of 5.2% (2024-2030), fueled by R&D investments in Asia-Pacific and North America. Strategic partnerships between academic institutions and chemical suppliers aim to explore new derivatives, answering frequent search queries about "furan-benzoate hybrid molecules" and "ester-functionalized heterocycles."

For researchers sourcing this material, key considerations include supplier reliability (verified by GC-MS certificates), batch-to-batch consistency, and scalability options. Custom synthesis services now offer isotope-labeled versions (e.g., 13C variants) for metabolic pathway tracing—a service increasingly requested in pharmacological studies.

In conclusion, 3-Furan-2-yl-benzoic acid methyl ester represents a dynamic intersection of traditional organic chemistry and cutting-edge applications. Its adaptability across multiple industries—from medicinal chemistry to advanced materials—positions it as a compound of enduring scientific and commercial interest, meriting ongoing investigation and technological utilization.

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