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Comprehensive Guide to 3-FLUORO-4-NITRO-O-XYLENE (CAS No. 3013-30-7): Properties, Applications, and Industry Insights

3-FLUORO-4-NITRO-O-XYLENE (CAS No. 3013-30-7) is a specialized fluorinated nitroaromatic compound that has garnered significant attention in pharmaceutical and agrochemical research. This organofluorine building block combines the unique electronic effects of fluorine substitution with the reactivity of a nitro group, making it invaluable for structure-activity relationship (SAR) studies and molecular design. With the growing demand for fluorine-containing APIs (Active Pharmaceutical Ingredients), compounds like 3-FLUORO-4-NITRO-O-XYLENE are increasingly searched in databases such as PubChem and Reaxys by medicinal chemists.

The physicochemical properties of 3013-30-7 include a molecular weight of 169.14 g/mol and a distinctive nitro-fluorine synergy that influences its electron-withdrawing capacity. This property is particularly relevant for cross-coupling reactions in modern transition metal catalysis, a hot topic in green chemistry forums. Recent studies indexed in SciFinder highlight its role in Suzuki-Miyaura couplings, where the fluorine atom acts as a directing group while the nitro group facilitates nucleophilic aromatic substitution.

In the context of sustainable synthesis, researchers are exploring 3013-30-7 as a precursor for biodegradable fluorophores. A 2023 ACS Sustainable Chemistry publication noted its potential in designing environmentally friendly dyes, addressing the PFAS alternatives trend dominating Google Scholar searches. The compound's meta-substitution pattern (fluorine at position 3, nitro at position 4) creates steric and electronic effects that are frequently queried in computational chemistry platforms like Gaussian for molecular docking simulations.

From an industrial perspective, 3-FLUORO-4-NITRO-O-XYLENE is classified as a high-value intermediate in contract manufacturing organizations (CMOs). Analytical methods for its quantification—such as HPLC-UV (High-Performance Liquid Chromatography) and GC-MS (Gas Chromatography-Mass Spectrometry)—are trending in patent applications related to process optimization. The compound's chromatographic behavior (typically eluting at 6.2–6.8 minutes in reverse-phase HPLC with C18 columns) is a frequent search term in analytical chemistry communities.

Emerging applications include its use in OLED materials, where the nitro-fluorine motif enhances electron transport properties. This aligns with the surge in semiconductor industry queries about small-molecule organic electronics. Stability studies show that CAS 3013-30-7 maintains integrity under accelerated storage conditions (40°C/75% RH for 6 months), a critical parameter for quality control professionals searching ICH guidelines.

Regulatory aspects of 3-FLUORO-4-NITRO-O-XYLENE comply with REACH and FDA GMP standards for non-hazardous intermediates, as confirmed by recent SDS updates. The compound's LD50 values (oral rat >2000 mg/kg) and absence from EPA's TSCA list make it a preferred choice over traditional polyhalogenated aromatics—a key consideration in ESG (Environmental, Social, and Governance)-driven procurement strategies.

Future research directions highlighted in Nature Index journals focus on flow chemistry adaptations for 3013-30-7, particularly continuous nitration-fluorination processes that reduce E-factor (Environmental Factor). These innovations respond to the circular economy queries prevalent in European Chemical Society databases, positioning 3-FLUORO-4-NITRO-O-XYLENE as a case study in benign-by-design chemistry.

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