Cas no 1072951-66-6 (3-(4'-tert-Butyl-2'-methylphenoxy)methylphenylboronic Acid)

3-(4'-tert-Butyl-2'-methylphenoxy)methylphenylboronic Acid is a boronic acid derivative featuring a tert-butyl and methyl-substituted phenoxy methyl group. This compound is primarily utilized in Suzuki-Miyaura cross-coupling reactions, where its boronic acid moiety serves as a key intermediate for forming carbon-carbon bonds in synthetic organic chemistry. The tert-butyl and methyl substituents enhance steric and electronic properties, improving selectivity and stability in catalytic processes. Its well-defined structure makes it suitable for constructing complex molecular frameworks, particularly in pharmaceutical and materials science applications. The compound exhibits good solubility in common organic solvents, facilitating handling in reaction setups. Care should be taken to store it under inert conditions to prevent boronic acid degradation.
3-(4'-tert-Butyl-2'-methylphenoxy)methylphenylboronic Acid structure
1072951-66-6 structure
Product Name:3-(4'-tert-Butyl-2'-methylphenoxy)methylphenylboronic Acid
CAS No:1072951-66-6
MF:C18H23BO3
MW:298.184425592422
MDL:MFCD09038420
CID:858081
PubChem ID:24884822
Update Time:2025-10-31

3-(4'-tert-Butyl-2'-methylphenoxy)methylphenylboronic Acid Chemical and Physical Properties

Names and Identifiers

    • (3-((4-(tert-Butyl)-2-methylphenoxy)methyl)phenyl)boronic acid
    • 3-[(4-tert-Butyl-2-methylphenoxy)methyl]phenylboronic acid
    • 3-[(4'-tert-Butyl-2'-Methylphenoxy)Methyl]phenylboronic acid
    • MFCD09038420
    • [3-[(4-tert-butyl-2-methylphenoxy)methyl]phenyl]boronic acid
    • {3-[(4-tert-Butyl-2-methylphenoxy)methyl]phenyl}boronic acid
    • F76217
    • 1072951-66-6
    • (3-((4-(tert-Butyl)-2-methylphenoxy)methyl)phenyl)boronicacid
    • 3-(4-TERT-BUTYL-2-METHYLPHENOXYMETHYL)PHENYLBORONIC ACID
    • 3-[(4''-tert-Butyl-2''-methylphenoxy)methyl]phenylboronic Acid
    • BS-23032
    • CS-0175829
    • XSB95166
    • AKOS015893664
    • DTXSID10584806
    • SCHEMBL2558750
    • 3-(4'-tert-Butyl-2'-methylphenoxy)methylphenylboronic Acid
    • MDL: MFCD09038420
    • Inchi: 1S/C18H23BO3/c1-13-10-15(18(2,3)4)8-9-17(13)22-12-14-6-5-7-16(11-14)19(20)21/h5-11,20-21H,12H2,1-4H3
    • InChI Key: GWPBTVPFWPHZCI-UHFFFAOYSA-N
    • SMILES: O(CC1C=CC=C(B(O)O)C=1)C1C=CC(=CC=1C)C(C)(C)C

Computed Properties

  • Exact Mass: 298.1740248g/mol
  • Monoisotopic Mass: 298.1740248g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 22
  • Rotatable Bond Count: 5
  • Complexity: 340
  • 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: 49.7?2

Experimental Properties

  • Density: 1.10±0.1 g/cm3 (20 oC 760 Torr),
  • Melting Point: 148-152?°C
  • Solubility: Insuluble (6.0E-3 g/L) (25 oC),

3-(4'-tert-Butyl-2'-methylphenoxy)methylphenylboronic Acid Security Information

  • Hazard Statement: H413
  • Hazardous Material transportation number:NONH for all modes of transport
  • WGK Germany:3

3-(4'-tert-Butyl-2'-methylphenoxy)methylphenylboronic Acid Pricemore >>

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3-(4'-tert-Butyl-2'-methylphenoxy)methylphenylboronic Acid Related Literature

Additional information on 3-(4'-tert-Butyl-2'-methylphenoxy)methylphenylboronic Acid

3-(4'-tert-Butyl-2'-methylphenoxy)methylphenylboronic Acid (CAS No. 1072951-66-6): A Comprehensive Overview

3-(4'-tert-Butyl-2'-methylphenoxy)methylphenylboronic Acid (CAS No. 1072951-66-6) is a versatile organic compound that has garnered significant attention in the fields of organic synthesis, medicinal chemistry, and materials science. This boronic acid derivative is characterized by its unique structural features, which include a tert-butyl and methyl-substituted phenoxy group attached to a phenylboronic acid moiety. These structural elements endow the compound with a range of chemical properties that make it an attractive candidate for various applications.

The synthesis of 3-(4'-tert-Butyl-2'-methylphenoxy)methylphenylboronic Acid typically involves multistep reactions, including the formation of the phenoxy intermediate and subsequent coupling with a boronic acid precursor. Recent advancements in synthetic methodologies have led to more efficient and scalable routes for its production, making it more accessible for both academic and industrial research.

In the realm of medicinal chemistry, 3-(4'-tert-Butyl-2'-methylphenoxy)methylphenylboronic Acid has shown promise as a building block for the development of novel pharmaceuticals. Its boronic acid functionality can participate in various bioconjugation reactions, allowing for the creation of targeted drug delivery systems and prodrugs. Additionally, the presence of the tert-butyl and methyl groups provides steric hindrance and lipophilicity, which can influence the pharmacokinetic properties of the resulting compounds.

Recent studies have explored the use of 3-(4'-tert-Butyl-2'-methylphenoxy)methylphenylboronic Acid in the development of boron-based drugs for cancer therapy. Boron neutron capture therapy (BNCT) is a promising approach that relies on the selective accumulation of boron-containing compounds in tumor cells. The unique structure of this compound allows it to be tailored for specific biological targets, enhancing its potential as a therapeutic agent.

In materials science, 3-(4'-tert-Butyl-2'-methylphenoxy)methylphenylboronic Acid has found applications in the synthesis of functional polymers and supramolecular assemblies. The boronic acid group can form reversible covalent bonds with diols, enabling dynamic cross-linking and self-healing properties in polymer networks. This makes it particularly useful in the development of smart materials with responsive behavior to environmental stimuli such as pH and temperature.

The physical and chemical properties of 3-(4'-tert-Butyl-2'-methylphenoxy)methylphenylboronic Acid have been extensively studied. It is known to be soluble in common organic solvents such as dimethyl sulfoxide (DMSO) and dimethylformamide (DMF), which facilitates its use in various chemical reactions. Its stability under different conditions has also been investigated, providing valuable insights into its handling and storage requirements.

Safety considerations are an important aspect when working with any chemical compound. While 3-(4'-tert-Butyl-2'-methylphenoxy)methylphenylboronic Acid is not classified as a hazardous material, it is essential to follow standard laboratory safety protocols to ensure safe handling and disposal. Proper personal protective equipment (PPE) should be worn, and any spills or waste should be managed according to local regulations.

In conclusion, 3-(4'-tert-Butyl-2'-methylphenoxy)methylphenylboronic Acid (CAS No. 1072951-66-6) is a multifaceted compound with significant potential in various scientific disciplines. Its unique structure and chemical properties make it a valuable tool for researchers working in organic synthesis, medicinal chemistry, and materials science. As ongoing research continues to uncover new applications, this compound is likely to play an increasingly important role in advancing these fields.

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