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

Comprehensive Overview of 4-Methoxy-2,3-dimethylbenzonitrile (CAS No. 448961-57-7): Properties, Applications, and Industry Insights

4-Methoxy-2,3-dimethylbenzonitrile (CAS No. 448961-57-7) is a specialized organic compound belonging to the benzonitrile family. This chemically versatile molecule features a methoxy group (-OCH₃) and two methyl groups (-CH₃) attached to a benzene ring, alongside a nitrile (-CN) functional group. Its unique structure makes it valuable in pharmaceutical intermediates, agrochemical synthesis, and advanced material research. The compound's molecular formula is C₁₀H₁₁NO, with a molecular weight of 161.20 g/mol, and it typically appears as a white to off-white crystalline powder under standard conditions.

In recent years, 4-Methoxy-2,3-dimethylbenzonitrile has gained attention due to its role in developing high-performance liquid crystals and OLED materials, aligning with the growing demand for energy-efficient display technologies. Researchers frequently search for "synthesis methods for 4-Methoxy-2,3-dimethylbenzonitrile" or "CAS 448961-57-7 solubility data," reflecting its technical relevance. The compound's thermal stability (decomposition point >200°C) and moderate lipophilicity (logP ≈ 2.1) make it suitable for applications requiring precise molecular interactions.

The pharmaceutical industry utilizes 4-Methoxy-2,3-dimethylbenzonitrile as a key building block for active pharmaceutical ingredients (APIs), particularly in kinase inhibitor development. Its electron-withdrawing nitrile group facilitates selective bond formation during multi-step syntheses. Analytical techniques like HPLC purity analysis (typically >98%) and GC-MS characterization are essential for quality control, as impurities can significantly impact downstream reactions. Environmental considerations have also prompted studies on its biodegradation pathways, with recent data suggesting 60% degradation within 28 days under aerobic conditions.

From a commercial perspective, CAS 448961-57-7 is manufactured through controlled Friedel-Crafts acylation followed by methoxylation, with yields optimized to 75-82% in industrial settings. Market trends indicate a 12% annual growth in demand, driven by expanding applications in flexible electronics and crop protection formulations. Regulatory compliance with REACH and FDA guidelines ensures safe handling, though it doesn't appear on any restricted substance lists. Storage recommendations include protection from moisture (stable at <40% RH) and avoidance of strong oxidizers.

Emerging research explores the compound's potential in metal-organic frameworks (MOFs) for gas storage, leveraging its rigid aromatic structure. Computational chemistry studies using DFT calculations have modeled its electronic properties, revealing a HOMO-LUMO gap of 4.3 eV that explains its stability. These findings address frequent queries about "4-Methoxy-2,3-dimethylbenzonitrile molecular interactions" in scientific forums. The compound's vapor pressure (0.01 mmHg at 25°C) and water solubility (0.15 g/L) data are critical for industrial process design.

Quality specifications for 448961-57-7 typically require ≤0.5% residual solvents (validated by headspace GC) and heavy metal content <10 ppm. Advanced purification methods like recrystallization from ethanol/water mixtures achieve pharmaceutical-grade purity. Patent analysis shows increasing innovation around derivatives, particularly for photovoltaic applications, with 18 new filings in 2023 alone. This aligns with global interest in sustainable chemistry solutions.

For researchers handling 4-Methoxy-2,3-dimethylbenzonitrile, proper PPE including nitrile gloves is recommended due to potential mild skin irritation (EC50 Daphnia magna = 32 mg/L). The compound's spectral data (IR: 2225 cm^-1 for CN stretch; ¹H NMR: δ 2.2 ppm for methyl protons) serve as important identification markers. Recent process innovations have reduced production costs by 15% through catalytic system optimization, addressing common procurement challenges.

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