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• Solvents and Organic Chemicals Organic Compounds Benzenoids Benzene and substituted derivatives Benzyloxycarbonyls

Comprehensive Overview of 4-(Acetoxymethyl)-3-iodobenzoic acid (CAS 1131614-05-5): Properties, Applications, and Research Insights

4-(Acetoxymethyl)-3-iodobenzoic acid (CAS 1131614-05-5) is a specialized iodinated benzoic acid derivative with a unique molecular structure combining an acetoxymethyl group and an iodo substituent. This compound has garnered significant attention in pharmaceutical and organic chemistry research due to its versatile reactivity and potential as a building block for complex molecules. The presence of both carboxylic acid and ester functional groups enables diverse synthetic applications, making it valuable for drug discovery and material science.

Recent studies highlight the growing demand for halogenated aromatic compounds like 4-(Acetoxymethyl)-3-iodobenzoic acid in cross-coupling reactions, particularly in palladium-catalyzed processes such as Suzuki-Miyaura or Sonogashira couplings. Researchers are increasingly exploring its role in synthesizing biologically active molecules, including nonsteroidal anti-inflammatory drugs (NSAIDs) analogs and imaging agents. The compound’s iodine atom also makes it a candidate for radiopharmaceuticals, aligning with trends in precision medicine and theranostics.

From a physicochemical perspective, 4-(Acetoxymethyl)-3-iodobenzoic acid exhibits moderate solubility in polar organic solvents like dimethyl sulfoxide (DMSO) and methanol, but limited solubility in water. Its molecular weight (320.09 g/mol) and logP value (estimated ~2.5) suggest favorable permeability for drug delivery systems. Analytical techniques such as HPLC, NMR, and mass spectrometry are commonly employed for purity assessment, with typical purity grades exceeding 95% for research applications.

The compound’s stability under inert conditions and sensitivity to hydrolysis of the acetoxymethyl group require careful storage recommendations, including protection from moisture and light. These properties are critical for laboratories focusing on high-throughput screening or medicinal chemistry optimization. Notably, the 3-iodo substitution enhances electrophilic reactivity, enabling selective modifications at the aromatic ring—a feature exploited in structure-activity relationship (SAR) studies.

Emerging applications of CAS 1131614-05-5 extend to agrochemical research, where halogenated benzoic acids serve as intermediates for herbicide development. Additionally, its potential in organic electronics is being investigated due to the electron-withdrawing effects of the iodine atom, which could influence charge transport properties in conjugated systems. Such multidisciplinary relevance positions this compound as a high-value chemical in both academic and industrial settings.

Environmental and safety assessments of 4-(Acetoxymethyl)-3-iodobenzoic acid emphasize standard laboratory precautions, including the use of personal protective equipment (PPE). While not classified as hazardous under major regulatory frameworks, its biodegradability and ecotoxicity profiles remain areas of ongoing study, reflecting the broader scientific community’s focus on green chemistry principles.

In summary, 4-(Acetoxymethyl)-3-iodobenzoic acid (CAS 1131614-05-5) represents a strategically important compound bridging pharmaceutical synthesis, material science, and catalysis research. Its dual-functional design and compatibility with modern C-H activation methodologies underscore its enduring utility in cutting-edge chemical innovation.

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