Benzoic acid, 3-bromo-4-hydroxy-, methyl ester


Chemical Name: Benzoic acid, 3-bromo-4-hydroxy-, methyl ester
CAS Number: 29415-97-2
Product Number: AG002YAE(AGN-PC-0LH5Y8)
Synonyms:
MDL No:
Molecular Formula: C8H7BrO3
Molecular Weight: 231.0434

Identification/Properties


Properties
MP:
108-110℃
Storage:
Inert atmosphere;Room Temperature;
Form:
Solid
Computed Properties
Molecular Weight:
231.045g/mol
XLogP3:
2.4
Hydrogen Bond Donor Count:
1
Hydrogen Bond Acceptor Count:
3
Rotatable Bond Count:
2
Exact Mass:
229.958g/mol
Monoisotopic Mass:
229.958g/mol
Topological Polar Surface Area:
46.5A^2
Heavy Atom Count:
12
Formal Charge:
0
Complexity:
172
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:
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



Methyl 3-bromo-4-hydroxybenzoate is a versatile compound widely used in chemical synthesis. Its unique structure makes it an important building block in the creation of various pharmaceuticals, agrochemicals, and advanced materials. Due to its bromine and hydroxyl functional groups, it serves as a key intermediate in the synthesis of more complex molecules through reactions such as esterification, nucleophilic substitution, and cross-coupling. This compound can be employed in the production of specialty esters, aromatic derivatives, and fine chemicals, showcasing its value in the field of organic chemistry. Additionally, its stability and reactivity make it a valuable tool for research and development in the pharmaceutical industry, where precise chemical synthesis is essential for the discovery of new drugs and therapeutic agents.