Cas no 851335-09-6 (4-borono-3-chlorobenzoic acid)

4-Borono-3-chlorobenzoic acid is a boronic acid derivative featuring both a carboxylic acid and a chloro substituent on the aromatic ring, making it a versatile intermediate in organic synthesis and medicinal chemistry. The boronic acid group enables Suzuki-Miyaura cross-coupling reactions, facilitating the construction of biaryl structures, while the carboxylic acid and chloro substituents offer additional sites for functionalization. This compound is particularly valuable in pharmaceutical research for the development of enzyme inhibitors and receptor modulators. Its well-defined reactivity and stability under controlled conditions make it a reliable building block for complex molecular architectures. Suitable for use under inert atmospheres to preserve boronic acid integrity.
4-borono-3-chlorobenzoic acid structure
4-borono-3-chlorobenzoic acid structure
Product Name:4-borono-3-chlorobenzoic acid
CAS No:851335-09-6
MF:C7H6BClO4
MW:200.38414144516
MDL:MFCD07363763
CID:721220
PubChem ID:354335008
Update Time:2025-06-09

4-borono-3-chlorobenzoic acid Chemical and Physical Properties

Names and Identifiers

    • 4-Carboxy-2-chlorophenylboronic acid
    • 4-Carboxy-2-chlorophenylboronic Acid (contains varying amounts of Anhydride)
    • 2-Chloro-4-carboxyphenylboronic acid
    • 4-borono-3-chlorobenzoic acid
    • Benzoic acid,4-borono-3-chloro-
    • 4-Carboxy-2-chlorobenzeneboronic acid
    • 4-Carboxy-2-chlorobenzeneboronic Acid (contains varying amounts of Anhydride)
    • BENZOIC ACID, 4-BORONO-3-CHLORO-
    • 3-chloro-4-(dihydroxyboranyl)benzoic acid
    • KSC497Q8L
    • 4-borono-3-chloro benzoic acid
    • FYDHSNLXZRGWFU-UHFFFAOYSA-N
    • ZXBA000472
    • SBB065902
    • OR5712
    • 4-Borono-3-chlorobenzoic acid (ACI)
    • 3-Chloro-4-(dihydroxyboryl)benzoic acid
    • 4-(Dihydroxyboranyl)-3-chlorobenzoic acid
    • MDL: MFCD07363763
    • Inchi: 1S/C7H6BClO4/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,12-13H,(H,10,11)
    • InChI Key: FYDHSNLXZRGWFU-UHFFFAOYSA-N
    • SMILES: O=C(C1C=C(Cl)C(B(O)O)=CC=1)O

Computed Properties

  • Exact Mass: 200.00500
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 13
  • Rotatable Bond Count: 2
  • Complexity: 199
  • Topological Polar Surface Area: 77.8

Experimental Properties

  • Melting Point: 212-216°C
  • Boiling Point: 429.7°C at 760 mmHg
  • PSA: 77.76000
  • LogP: -0.28200

4-borono-3-chlorobenzoic acid Security Information

4-borono-3-chlorobenzoic 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%

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4-borono-3-chlorobenzoic acid Suppliers

Amadis Chemical Company Limited
Gold Member
Audited Supplier Audited Supplier
(CAS:851335-09-6)4-borono-3-chlorobenzoic acid
Order Number:A841227
Stock Status:in Stock
Quantity:100g
Purity:99%
Pricing Information Last Updated:Friday, 30 August 2024 06:52
Price ($):332.0

Additional information on 4-borono-3-chlorobenzoic acid

Comprehensive Overview of 4-Borono-3-Chlorobenzoic Acid (CAS No. 851335-09-6): Properties, Applications, and Innovations

4-Borono-3-chlorobenzoic acid (CAS No. 851335-09-6) is a specialized boronic acid derivative that has garnered significant attention in pharmaceutical and materials science research. This compound, characterized by its unique boron and chlorine functional groups, serves as a versatile building block in Suzuki-Miyaura cross-coupling reactions, a cornerstone of modern organic synthesis. With the rise of precision medicine and targeted drug delivery, researchers are increasingly exploring boron-containing compounds like this for their potential in protease inhibition and bioimaging applications.

The molecular structure of 4-borono-3-chlorobenzoic acid features a benzoic acid backbone substituted with a boronic acid group at the 4-position and a chlorine atom at the 3-position. This arrangement enables selective reactivity, making it invaluable for designing bioconjugates and small-molecule inhibitors. Recent studies highlight its role in developing PET (Positron Emission Tomography) tracers, where boron’s neutron-capture properties are leveraged for cancer theranostics. Users searching for "boronic acid applications in drug discovery" or "CAS 851335-09-6 synthesis methods" will find this compound particularly relevant.

From an industrial perspective, 4-borono-3-chlorobenzoic acid is synthesized through palladium-catalyzed borylation or halogen-lithium exchange reactions, with yields optimized for scalability. Its stability under ambient conditions and solubility in polar solvents like DMSO and methanol facilitate handling in laboratory settings. Environmental concerns have also driven interest in green chemistry approaches for its production, aligning with trends like "sustainable chemical synthesis"—a top search query among chemists.

In the context of AI-driven drug design, computational models frequently utilize boron-containing scaffolds to predict binding affinities for enzyme targets. The compound’s CAS No. 851335-09-6 is often referenced in cheminformatics databases, underscoring its utility in virtual screening. Additionally, its compatibility with high-throughput screening (HTS) platforms makes it a candidate for fragment-based drug discovery—a hot topic in pharmaceutical R&D forums.

Beyond pharmaceuticals, 4-borono-3-chlorobenzoic acid finds niche applications in material science, particularly in designing MOFs (Metal-Organic Frameworks) with tailored porosity for gas storage. Researchers investigating "boron-doped carbon materials" or "halogenated aromatic boronic acids" often explore its derivatives. The compound’s X-ray crystallography data, available in public repositories, further aids in structure-activity relationship (SAR) studies.

Quality control of CAS 851335-09-6 involves rigorous HPLC and NMR analyses to ensure purity, a critical factor for reproducibility in peer-reviewed studies. Suppliers typically provide COA (Certificate of Analysis) documentation, addressing the growing demand for transparent chemical sourcing—a priority for academic and industrial buyers alike.

In summary, 4-borono-3-chlorobenzoic acid exemplifies the intersection of medicinal chemistry and advanced materials. Its dual functionality as a synthetic intermediate and biological probe positions it at the forefront of innovations in personalized therapeutics and smart materials. For those querying "boronic acid stability" or "chlorobenzoic acid derivatives," this compound offers a compelling case study in modern chemical research.

Recommended suppliers
Amadis Chemical Company Limited
(CAS:851335-09-6)4-borono-3-chlorobenzoic acid
A841227
Purity:99%
Quantity:100g
Price ($):332.0
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