Cas no 1156079-46-7 (4-Ethoxy-3-fluorobenzonitrile)

4-Ethoxy-3-fluorobenzonitrile structure
4-Ethoxy-3-fluorobenzonitrile structure
Product Name:4-Ethoxy-3-fluorobenzonitrile
CAS No:1156079-46-7
MF:C9H8FNO
MW:165.164325714111
CID:2853574
PubChem ID:43657393
Update Time:2025-05-19

4-Ethoxy-3-fluorobenzonitrile Chemical and Physical Properties

Names and Identifiers

    • 4-ethoxy-3-fluorobenzonitrile
    • 3-Fluoro-4-ethoxybenzonitrile
    • STL453445
    • NE24611
    • Z1446900057
    • 4-Ethoxy-3-fluorobenzonitrile
    • Inchi: 1S/C9H8FNO/c1-2-12-9-4-3-7(6-11)5-8(9)10/h3-5H,2H2,1H3
    • InChI Key: KLPLJKKEZVSCEJ-UHFFFAOYSA-N
    • SMILES: FC1C=C(C#N)C=CC=1OCC

Computed Properties

  • Exact Mass: 165.058992041 g/mol
  • Monoisotopic Mass: 165.058992041 g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 12
  • Rotatable Bond Count: 2
  • Complexity: 186
  • 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
  • Molecular Weight: 165.16
  • XLogP3: 2.1
  • Topological Polar Surface Area: 33

4-Ethoxy-3-fluorobenzonitrile Pricemore >>

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Additional information on 4-Ethoxy-3-fluorobenzonitrile

Comprehensive Overview of 4-Ethoxy-3-fluorobenzonitrile (CAS No. 1156079-46-7): Properties, Applications, and Industry Insights

4-Ethoxy-3-fluorobenzonitrile (CAS No. 1156079-46-7) is a specialized organic compound gaining traction in pharmaceutical and agrochemical research due to its unique structural features. This fluorinated benzonitrile derivative combines an ethoxy group and a fluorine atom at strategic positions, making it a valuable intermediate for synthesizing bioactive molecules. With the rising demand for fluorinated building blocks in drug discovery, this compound has become a focal point for researchers exploring structure-activity relationships (SAR) and metabolic stability enhancement.

The compound's molecular formula, C9H8FNO, and its high purity grade (>97%) make it suitable for precision applications. Recent studies highlight its role in developing kinase inhibitors and G-protein-coupled receptor (GPCR) modulators, addressing trending topics like targeted cancer therapies and neurodegenerative disease research. Its lipophilicity (LogP ~2.1) and moderate molecular weight (165.17 g/mol) align with modern Lipinski's Rule of Five criteria for drug-like compounds.

In agrochemical applications, 4-Ethoxy-3-fluorobenzonitrile serves as a precursor for novel crop protection agents, particularly in designing systemic fungicides with improved plant mobility. The fluorine atom enhances binding affinity to biological targets while the ethoxy group influences solubility parameters—a critical consideration for formulation scientists addressing environmental sustainability concerns.

Synthetic routes to this compound typically involve nucleophilic aromatic substitution (SNAr) reactions or palladium-catalyzed cyanation of appropriate halobenzene precursors. Recent innovations in continuous flow chemistry have improved its production efficiency, reducing waste generation—a response to the pharmaceutical industry's growing emphasis on green chemistry principles.

Analytical characterization of CAS No. 1156079-46-7 employs advanced techniques including HPLC-MS for purity assessment and NMR spectroscopy (particularly 19F-NMR) for structural confirmation. These methods address quality control challenges in high-potency API manufacturing, where even minor impurities can significantly impact biological activity.

The compound's stability profile shows excellent resistance to hydrolytic degradation under physiological pH conditions (pH 2-8), making it suitable for oral drug formulations. This property aligns with current industry focus on improved bioavailability of fluorinated compounds, a frequent search topic among medicinal chemists.

Market analysts note increasing patent filings incorporating 4-Ethoxy-3-fluorobenzonitrile scaffolds, particularly in EGFR inhibitors and BTK signaling pathway modulators. Its commercial availability through major chemical suppliers in milligram to kilogram quantities facilitates both exploratory research and scale-up activities.

From an environmental perspective, the compound's moderate biodegradability and low bioaccumulation potential make it preferable to persistent halogenated analogs, addressing regulatory concerns about PFAS alternatives in industrial applications. Proper handling requires standard laboratory precautions, with SDS documentation available through reputable suppliers.

Future research directions may explore its utility in PET radiopharmaceuticals (given the fluorine-18 isotope compatibility) or as a template for covalent inhibitor design—both areas experiencing exponential growth in pharmaceutical R&D. The compound's versatility ensures its continued relevance as the demand for fluorine-containing pharmacophores expands across therapeutic areas.

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