Benzoic acid, 4-borono-3-methyl-


Chemical Name: Benzoic acid, 4-borono-3-methyl-
CAS Number: 158429-66-4
Product Number: AG001Q6Z(AGN-PC-03KLXK)
Synonyms:
MDL No:
Molecular Formula: C8H9BO4
Molecular Weight: 179.9657

Identification/Properties


Computed Properties
Molecular Weight:
179.966g/mol
Hydrogen Bond Donor Count:
3
Hydrogen Bond Acceptor Count:
4
Rotatable Bond Count:
2
Exact Mass:
180.059g/mol
Monoisotopic Mass:
180.059g/mol
Topological Polar Surface Area:
77.8A^2
Heavy Atom Count:
13
Formal Charge:
0
Complexity:
195
Isotope Atom Count:
0
Defined Atom Stereocenter Count:
0
Undefined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Covalently-Bonded Unit Count:
1
Compound Is Canonicalized:
Yes

Safety Information


GHS Pictogram:
Signal Word:
Warning
UN#:
N/A
Hazard Statements:
H302-H315-H319-H335
Precautionary Statements:
P261-P305+P351+P338
Class:
N/A
Packing Group:
N/A

NMR Spectrum


Other Analytical Data


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Chemical Structure



4-Borono-3-methylbenzoic acid, also known as $name$, is a highly versatile compound that finds wide application in chemical synthesis. It serves as a key building block in organic chemistry, particularly in the formation of various functional molecules and pharmaceutical intermediates.One of the significant applications of 4-Borono-3-methylbenzoic acid is its use as a boronic acid derivative in Suzuki-Miyaura cross-coupling reactions. This powerful tool in organic synthesis allows for the coupling of an aryl or vinyl boronic acid with an organic halide or pseudohalide, resulting in the formation of new carbon-carbon bonds. The presence of the boron moiety in 4-Borono-3-methylbenzoic acid facilitates this coupling process, making it an essential reagent in the construction of complex organic compounds.Moreover, 4-Borono-3-methylbenzoic acid can also be employed in the preparation of biaryl compounds, key structural motifs in many natural products and pharmaceuticals. By reacting with aryl halides or pseudohalides in the presence of palladium catalysts, this compound enables the formation of biaryl linkages, thereby enabling the synthesis of diverse bioactive molecules.In addition to its role in cross-coupling reactions, 4-Borono-3-methylbenzoic acid can participate in various transformations such as halogenation, esterification, and reduction, expanding its utility in chemical synthesis. Its unique structure and reactivity make it a valuable compound for the creation of novel chemical entities with potential applications in medicinal chemistry, material science, and other interdisciplinary fields.