Cas no 50690-53-4 (2-4-(propan-2-yloxy)phenylacetonitrile)

2-4-(Propan-2-yloxy)phenylacetonitrile is a versatile organic intermediate used in pharmaceutical and agrochemical synthesis. Its structure, featuring a phenylacetonitrile core with an isopropoxy substituent, makes it valuable for further functionalization in fine chemical applications. The compound exhibits good stability under standard conditions, facilitating handling and storage. Its reactivity, particularly in nucleophilic substitution and condensation reactions, enables its use in constructing complex heterocycles and active pharmaceutical ingredients (APIs). The isopropoxy group enhances solubility in organic solvents, improving reaction efficiency. This intermediate is particularly useful in the development of biologically active molecules, offering a balance of reactivity and selectivity for targeted synthetic pathways.
2-4-(propan-2-yloxy)phenylacetonitrile structure
50690-53-4 structure
Product Name:2-4-(propan-2-yloxy)phenylacetonitrile
CAS No:50690-53-4
MF:C11H13NO
MW:175.227022886276
MDL:MFCD03444570
CID:336550
PubChem ID:15556139
Update Time:2025-11-02

2-4-(propan-2-yloxy)phenylacetonitrile Chemical and Physical Properties

Names and Identifiers

    • Benzeneacetonitrile, 4-(1-methylethoxy)-
    • (4-ISOPROPOXYPHENYL)ACETONITRILE
    • 2-(4-propan-2-yloxyphenyl)acetonitrile
    • 2-(4-Isopropoxyphenyl)acetonitrile
    • {4-[(Propan-2-yl)oxy]phenyl}acetonitrile
    • 2-[4-(propan-2-yloxy)phenyl]acetonitrile
    • 50690-53-4
    • CS-0246045
    • Z291786500
    • DTXSID20574071
    • EN300-31556
    • SCHEMBL19781563
    • AKOS000189865
    • 2-4-(propan-2-yloxy)phenylacetonitrile
    • MDL: MFCD03444570
    • Inchi: 1S/C11H13NO/c1-9(2)13-11-5-3-10(4-6-11)7-8-12/h3-6,9H,7H2,1-2H3
    • InChI Key: DBTSXHMNKXXNDV-UHFFFAOYSA-N
    • SMILES: O(C1C=CC(CC#N)=CC=1)C(C)C

Computed Properties

  • Exact Mass: 175.099714038g/mol
  • Monoisotopic Mass: 175.099714038g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 13
  • Rotatable Bond Count: 3
  • Complexity: 184
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 2.6
  • Topological Polar Surface Area: 33?2

2-4-(propan-2-yloxy)phenylacetonitrile Pricemore >>

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Additional information on 2-4-(propan-2-yloxy)phenylacetonitrile

2-4-(Propan-2-yloxy)phenylacetonitrile (CAS No. 50690-53-4): Properties, Applications, and Market Insights

2-4-(Propan-2-yloxy)phenylacetonitrile (CAS No. 50690-53-4) is a specialized organic compound with a wide range of applications in pharmaceuticals, agrochemicals, and material science. This nitrile derivative is characterized by its unique molecular structure, featuring a phenyl ring substituted with a propan-2-yloxy group and an acetonitrile moiety. Its versatility and reactivity make it a valuable intermediate in synthetic chemistry.

The compound's chemical formula is C11H13NO, and it has a molecular weight of 175.23 g/mol. Its physical properties include a moderate boiling point and solubility in common organic solvents like ethanol, acetone, and dichloromethane. Researchers and industries value 2-4-(propan-2-yloxy)phenylacetonitrile for its role in the synthesis of more complex molecules, particularly in the development of active pharmaceutical ingredients (APIs) and specialty chemicals.

One of the most common queries in search engines and AI platforms regarding this compound is: "What are the applications of 2-4-(propan-2-yloxy)phenylacetonitrile in drug development?" The answer lies in its utility as a building block for pharmacologically active compounds. For instance, it serves as a precursor in the synthesis of molecules with potential anti-inflammatory, antimicrobial, or central nervous system (CNS) activity. Recent studies have explored its derivatives in the context of neurodegenerative disease research, a hot topic in modern medicine.

Another frequently asked question is: "How is 2-4-(propan-2-yloxy)phenylacetonitrile synthesized?" The typical preparation involves the Williamson ether synthesis, where 4-hydroxyphenylacetonitrile reacts with isopropyl bromide in the presence of a base. This method offers good yield and purity, making it suitable for industrial-scale production. Alternative synthetic routes continue to be investigated to improve efficiency and sustainability, aligning with the growing demand for green chemistry approaches.

In the agrochemical sector, 2-4-(propan-2-yloxy)phenylacetonitrile derivatives have shown promise as intermediates for novel pesticides and herbicides. With increasing global focus on sustainable agriculture and crop protection, researchers are examining how modifications to its core structure can lead to compounds with improved efficacy and environmental safety profiles. This aligns well with current market trends favoring eco-friendly agricultural solutions.

The material science field has also found applications for this compound, particularly in the development of specialty polymers and liquid crystals. Its aromatic nature and functional groups make it suitable for creating materials with specific optical or electronic properties. Recent patents have highlighted its potential in organic electronics, an area experiencing rapid growth due to the demand for flexible displays and wearable technology.

From a market perspective, the demand for 2-4-(propan-2-yloxy)phenylacetonitrile has shown steady growth, particularly in regions with strong pharmaceutical and agrochemical industries. Asia-Pacific markets, especially China and India, have seen increased production capacity, while North America and Europe remain significant consumers for research and development purposes. The compound's global market is expected to grow in parallel with advancements in precision medicine and smart agriculture technologies.

Quality control and analytical characterization of 2-4-(propan-2-yloxy)phenylacetonitrile typically involve techniques such as HPLC, GC-MS, and NMR spectroscopy. Purity standards vary depending on application, with pharmaceutical-grade material requiring higher specifications (often >98% purity) compared to industrial uses. Storage recommendations generally suggest keeping the compound in cool, dry conditions away from strong oxidizers to maintain stability.

Safety considerations for handling 2-4-(propan-2-yloxy)phenylacetonitrile include standard laboratory precautions. While not classified as highly hazardous, proper personal protective equipment (PPE) including gloves and eye protection is recommended. Material safety data sheets (MSDS) provide detailed handling instructions, and proper ventilation should be maintained when working with the compound in powder or solution form.

Recent scientific literature has highlighted novel research directions involving 2-4-(propan-2-yloxy)phenylacetonitrile. These include its potential use in metal-organic frameworks (MOFs) for gas storage applications, as well as investigations into its photophysical properties for potential use in organic light-emitting diodes (OLEDs). Such developments demonstrate the compound's ongoing relevance in cutting-edge materials research.

For researchers and procurement specialists searching for "where to buy 2-4-(propan-2-yloxy)phenylacetonitrile", the compound is available through several specialty chemical suppliers worldwide. Pricing varies based on quantity and purity requirements, with custom synthesis options available for large-scale needs. Many suppliers now offer detailed technical specifications and certificates of analysis online, facilitating easier procurement for industrial and academic users alike.

In conclusion, 2-4-(propan-2-yloxy)phenylacetonitrile (CAS No. 50690-53-4) remains a compound of significant interest across multiple scientific and industrial domains. Its versatility as a synthetic intermediate, combined with ongoing research into new applications, ensures its continued importance in chemical innovation. As industries evolve toward more specialized and sustainable solutions, this compound is well-positioned to maintain its relevance in the chemical landscape of the future.

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