Cas no 850568-78-4 (3-Propoxycarbonylphenylboronic acid)

3-Propoxycarbonylphenylboronic acid is a boronic acid derivative featuring a propoxycarbonyl functional group attached to a phenyl ring. This compound is primarily utilized in Suzuki-Miyaura cross-coupling reactions, where it serves as a versatile intermediate for synthesizing biaryl structures. The propoxycarbonyl group enhances solubility in organic solvents, facilitating reaction handling and purification. Its stability under mild conditions makes it suitable for diverse synthetic applications, including pharmaceutical and materials chemistry. The boronic acid moiety ensures efficient transmetalation with palladium catalysts, enabling high-yield C-C bond formation. This reagent is particularly valuable in constructing complex organic frameworks with precision and efficiency.
3-Propoxycarbonylphenylboronic acid structure
850568-78-4 structure
Product Name:3-Propoxycarbonylphenylboronic acid
CAS No:850568-78-4
MF:C10H13BO4
MW:208.018823385239
MDL:MFCD06659851
CID:68971
PubChem ID:23005363
Update Time:2025-06-10

3-Propoxycarbonylphenylboronic acid Chemical and Physical Properties

Names and Identifiers

    • 3-Propoxycarbonylphenylboronic acid
    • 3-(PROPOXYCARBONYL)PHENYLBORONIC ACID
    • (3-Propoxycarbonyl)phenylboronic acid
    • (3-propoxycarbonylphenyl)boronic acid
    • 1-Propyl 3-boronobenzoate (ACI)
    • (3-(Propoxycarbonyl)phenyl)boronic acid
    • 3-(n-Propoxycarbonyl)benzeneboronic acid
    • 3-(n-Propoxycarbonyl)phenylboronic acid
    • 3-(Propoxycarbonyl)Benzeneboronic Acid
    • [3-[Oxo(propoxy)methyl]phenyl]boronic acid
    • Propyl 3-boronobenzoate
    • AB26472
    • AKOS004113801
    • [3-(Propoxycarbonyl)phenyl]boronic acid
    • CS-0175953
    • A10646
    • DB-010502
    • AS-44323
    • 850568-78-4
    • DTXSID80629637
    • 3-Propoxycarbonylphenylboronicacid
    • MFCD06659851
    • MDL: MFCD06659851
    • Inchi: 1S/C10H13BO4/c1-2-6-15-10(12)8-4-3-5-9(7-8)11(13)14/h3-5,7,13-14H,2,6H2,1H3
    • InChI Key: BSCFVVVAJINDLA-UHFFFAOYSA-N
    • SMILES: O=C(C1C=C(B(O)O)C=CC=1)OCCC

Computed Properties

  • Exact Mass: 208.09100
  • Monoisotopic Mass: 208.0906891g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 15
  • Rotatable Bond Count: 5
  • Complexity: 208
  • 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: 66.8?2

Experimental Properties

  • Melting Point: 104-108
  • PSA: 66.76000
  • LogP: -0.06680

3-Propoxycarbonylphenylboronic acid Security Information

3-Propoxycarbonylphenylboronic acid Customs Data

  • HS CODE:2931900090
  • Customs Data:

    China Customs Code:

    2931900090

    Overview:

    2931900090. Other organic-Inorganic compound. VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:AB(Customs clearance form for Inbound Goods,Customs clearance form for outbound goods). MFN tariff:6.5%. general tariff:30.0%

    Summary:

    2931900090. other organo-inorganic compounds. VAT:17.0%. Tax rebate rate:13.0%. Supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward). MFN tariff:6.5%. General tariff:30.0%

3-Propoxycarbonylphenylboronic acid Pricemore >>

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Additional information on 3-Propoxycarbonylphenylboronic acid

Comprehensive Overview of 3-Propoxycarbonylphenylboronic acid (CAS No. 850568-78-4)

3-Propoxycarbonylphenylboronic acid (CAS No. 850568-78-4) is a highly versatile boronic acid derivative widely utilized in organic synthesis, pharmaceutical research, and material science. This compound, characterized by its propoxycarbonyl and phenylboronic acid functional groups, plays a pivotal role in Suzuki-Miyaura cross-coupling reactions, a cornerstone of modern drug discovery and agrochemical development. Its unique structure enables efficient carbon-carbon bond formation, making it indispensable for constructing complex molecular architectures.

In recent years, the demand for 3-Propoxycarbonylphenylboronic acid has surged due to its applications in bioconjugation and proteolysis-targeting chimera (PROTAC) technologies. Researchers are increasingly exploring its potential in targeted drug delivery systems, leveraging its ability to form stable covalent bonds with biomolecules. This aligns with the growing interest in precision medicine and personalized therapeutics, topics frequently searched in academic and industrial databases.

The compound’s CAS No. 850568-78-4 is often queried alongside terms like "boronic acid reagents," "cross-coupling catalysts," and "arylboronic acid derivatives," reflecting its niche yet critical role in synthetic chemistry. Its compatibility with green chemistry principles—such as reduced solvent usage and lower reaction temperatures—also resonates with the global push for sustainable chemical processes. Laboratories prioritizing eco-friendly synthesis frequently incorporate this reagent to minimize environmental impact.

From a technical perspective, 3-Propoxycarbonylphenylboronic acid exhibits excellent stability under ambient conditions, simplifying storage and handling. Its hydrolytic resistance and thermal robustness make it suitable for diverse reaction environments, including aqueous media. These properties are particularly valuable for high-throughput screening and combinatorial chemistry, where reproducibility and scalability are paramount.

Beyond pharmaceuticals, this compound finds utility in advanced material science, contributing to the development of organic electronic devices and supramolecular assemblies. Its incorporation into polymeric matrices enhances material properties like conductivity and biodegradability, addressing key challenges in renewable energy and waste reduction—topics dominating contemporary scientific discourse.

In summary, 3-Propoxycarbonylphenylboronic acid (CAS No. 850568-78-4) stands at the intersection of innovation and practicality, driving progress across multiple disciplines. Its adaptability to emerging trends like AI-driven molecular design and automated synthesis platforms ensures its relevance in future scientific breakthroughs.

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