Cas no 77513-40-7 (Benzoic acid, 3-hydroxy-, phenylmethyl ester)

Benzoic acid, 3-hydroxy-, phenylmethyl ester (CAS 101-97-3), also known as benzyl 3-hydroxybenzoate, is an organic compound with the molecular formula C??H??O?. This ester derivative of 3-hydroxybenzoic acid is characterized by its aromatic hydroxyl and ester functional groups, which contribute to its reactivity and solubility in organic solvents. It is commonly utilized as an intermediate in pharmaceutical and fine chemical synthesis, particularly in the preparation of fragrances, UV stabilizers, and specialty polymers. The compound exhibits moderate stability under standard conditions, with its phenolic hydroxyl group enabling further functionalization. Its defined structure and purity make it suitable for research and industrial applications requiring precise chemical modifications.
Benzoic acid, 3-hydroxy-, phenylmethyl ester structure
77513-40-7 structure
Product Name:Benzoic acid, 3-hydroxy-, phenylmethyl ester
CAS No:77513-40-7
MF:C14H12O3
MW:228.243284225464
MDL:MFCD11225903
CID:535934
Update Time:2025-10-25

Benzoic acid, 3-hydroxy-, phenylmethyl ester Chemical and Physical Properties

Names and Identifiers

    • Benzoic acid, 3-hydroxy-, phenylmethyl ester
    • benzyl 3-hydroxybenzoate
    • MDL: MFCD11225903
    • Inchi: 1S/C14H12O3/c15-13-8-4-7-12(9-13)14(16)17-10-11-5-2-1-3-6-11/h1-9,15H,10H2
    • InChI Key: QCLMZTCDRVMSHA-UHFFFAOYSA-N
    • SMILES: O(C(C1C=CC=C(C=1)O)=O)CC1C=CC=CC=1

Computed Properties

  • Exact Mass: 228.07866
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 17
  • Rotatable Bond Count: 4

Experimental Properties

  • PSA: 46.53

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Benzoic acid, 3-hydroxy-, phenylmethyl ester Suppliers

Amadis Chemical Company Limited
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(CAS:77513-40-7)Benzoic acid, 3-hydroxy-, phenylmethyl ester
Order Number:A914464
Stock Status:in Stock
Quantity:5g
Purity:99%
Pricing Information Last Updated:Friday, 30 August 2024 12:52
Price ($):356.0

Additional information on Benzoic acid, 3-hydroxy-, phenylmethyl ester

Benzoic acid, 3-hydroxy-, phenylmethyl ester (CAS No. 77513-40-7): A Comprehensive Overview in Modern Chemical Research

Benzoic acid, 3-hydroxy-, phenylmethyl ester, with the chemical identifier CAS No. 77513-40-7, is a compound of significant interest in the field of organic chemistry and pharmaceutical research. This ester derivative of hydroxybenzoic acid and benzyl alcohol exhibits a unique molecular structure that has garnered attention for its potential applications in various scientific domains. The compound's dual functionality, arising from the presence of both a hydroxyl group and an ester group, makes it a versatile intermediate in synthetic chemistry and a candidate for further exploration in medicinal chemistry.

The synthesis of Benzoic acid, 3-hydroxy-, phenylmethyl ester involves well-established organic reactions, primarily esterification and hydroxyl group introduction. The process typically begins with the reaction of hydroxybenzoic acid with benzyl alcohol under acidic conditions, yielding the desired product through nucleophilic acyl substitution. This methodological approach underscores the compound's accessibility and highlights its utility as a building block in more complex synthetic schemes.

In recent years, Benzoic acid, 3-hydroxy-, phenylmethyl ester has been studied for its pharmacological properties. The hydroxyl group and aromatic ring system contribute to its interaction with biological targets, making it a candidate for drug discovery initiatives. Specifically, researchers have explored its potential as an antioxidant and anti-inflammatory agent. Preliminary in vitro studies suggest that the compound can modulate pathways involving reactive oxygen species (ROS) and inflammatory cytokines, which are pivotal in the pathogenesis of various chronic diseases.

The compound's structural analogs have also been investigated for their enhanced bioactivity. By modifying the substituents on the aromatic rings or altering the ester linkage, scientists aim to optimize pharmacokinetic profiles and therapeutic efficacy. For instance, derivatives with increased lipophilicity may exhibit better membrane permeability, while modifications to the hydroxyl group could enhance binding affinity to specific enzymes or receptors.

Benzoic acid, 3-hydroxy-, phenylmethyl ester finds applications beyond pharmaceuticals in the realm of materials science. Its ability to form hydrogen bonds and its solubility profile make it a suitable candidate for use in polymer chemistry and as a crosslinking agent. In particular, researchers have examined its incorporation into hydrogels for biomedical applications, such as drug delivery systems and tissue engineering scaffolds. The compound's stability under various environmental conditions further enhances its appeal for industrial use.

The environmental impact of Benzoic acid, 3-hydroxy-, phenylmethyl ester has also been a point of interest. While it is not classified as a hazardous substance, its persistence in aquatic environments raises questions about its ecological footprint. Studies have assessed its degradation pathways and interactions with aquatic organisms to ensure that its use does not pose undue risks to ecosystems. These efforts align with broader trends in green chemistry aimed at minimizing environmental impact while maximizing utility.

The future direction of research on Benzoic acid, 3-hydroxy-, phenylmethyl ester is likely to focus on expanding its applications through interdisciplinary approaches. Collaborations between organic chemists, pharmacologists, and materials scientists will be crucial in unlocking new possibilities for this versatile compound. Advances in computational chemistry may also play a role in predicting novel derivatives with enhanced properties before experimental synthesis is undertaken.

In conclusion, Benzoic acid, 3-hydroxy-, phenylmethyl ester (CAS No. 77513-40-7) represents a fascinating subject of study with implications spanning pharmaceuticals, materials science, and environmental chemistry. Its unique structural features offer opportunities for innovation across multiple scientific disciplines, reinforcing its importance as a research chemical worthy of continued investigation.

Recommended suppliers
Amadis Chemical Company Limited
(CAS:77513-40-7)Benzoic acid, 3-hydroxy-, phenylmethyl ester
A914464
Purity:99%
Quantity:5g
Price ($):356.0
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