Cas no 756895-72-4 (1-Chloro-4-ethynyl-2-fluorobenzene)

1-Chloro-4-ethynyl-2-fluorobenzene is a specialized aromatic compound featuring a chloro, ethynyl, and fluoro substituent on a benzene ring. Its unique structure makes it a valuable intermediate in organic synthesis, particularly for cross-coupling reactions such as Sonogashira or Suzuki couplings, where the ethynyl group serves as a reactive handle for further functionalization. The presence of both electron-withdrawing (chloro, fluoro) and electron-donating (ethynyl) groups enhances its versatility in constructing complex molecular architectures. This compound is particularly useful in pharmaceutical and agrochemical research, where precise structural modifications are required. Its stability under standard conditions ensures reliable handling and storage for synthetic applications.
1-Chloro-4-ethynyl-2-fluorobenzene structure
756895-72-4 structure
Product Name:1-Chloro-4-ethynyl-2-fluorobenzene
CAS No:756895-72-4
MF:C8H4ClF
MW:154.568764686584
CID:549234
PubChem ID:50998795
Update Time:2025-08-04

1-Chloro-4-ethynyl-2-fluorobenzene Chemical and Physical Properties

Names and Identifiers

    • Benzene,1-chloro-4-ethynyl-2-fluoro-
    • 1-CHLORO-4-ETHYNYL-2-FLUORO-BENZENE
    • 4-CHLORO-3-FLUOROPHENYLACETYLENE
    • AG-H-01765
    • CTK5E1883
    • MFCD08703534
    • DTXSID70679348
    • 1-Chloro-4-ethynyl-2-fluorobenzene
    • 756895-72-4
    • F75465
    • EN300-1721437
    • A1-06809
    • SCHEMBL15094429
    • AKOS010651515
    • CS-0372988
    • DB-191099
    • SY312594
    • MDL: MFCD08703534
    • Inchi: 1S/C8H4ClF/c1-2-6-3-4-7(9)8(10)5-6/h1,3-5H
    • InChI Key: NNYXHVINXMFJNZ-UHFFFAOYSA-N
    • SMILES: ClC1C=CC(C#C)=CC=1F

Computed Properties

  • Exact Mass: 153.999
  • Monoisotopic Mass: 153.999
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 0
  • Heavy Atom Count: 10
  • Rotatable Bond Count: 0
  • Complexity: 158
  • 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
  • Topological Polar Surface Area: 0A^2
  • XLogP3: 2.9

Experimental Properties

  • Density: 1.25
  • Boiling Point: 185.948°C at 760 mmHg
  • Flash Point: 67.022°C
  • Refractive Index: 1.539

1-Chloro-4-ethynyl-2-fluorobenzene Pricemore >>

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Additional information on 1-Chloro-4-ethynyl-2-fluorobenzene

Comprehensive Guide to 1-Chloro-4-ethynyl-2-fluorobenzene (CAS No. 756895-72-4): Properties, Applications, and Industry Insights

1-Chloro-4-ethynyl-2-fluorobenzene (CAS No. 756895-72-4) is a specialized halogenated aromatic compound with a unique molecular structure, combining chloro, fluoro, and ethynyl functional groups. This compound has garnered significant attention in pharmaceutical intermediates and material science due to its versatile reactivity. Researchers frequently search for "synthesis of 1-Chloro-4-ethynyl-2-fluorobenzene" or "CAS 756895-72-4 applications," reflecting its growing relevance in synthetic chemistry.

The compound’s electron-withdrawing properties make it a valuable building block for cross-coupling reactions, particularly in Suzuki-Miyaura and Sonogashira couplings. Its fluorine substitution enhances metabolic stability, a critical factor in drug discovery—addressing common queries like "how to improve drug bioavailability." Recent studies highlight its role in designing PET radiotracers, aligning with the surge in interest around molecular imaging technologies.

From an industrial perspective, 1-Chloro-4-ethynyl-2-fluorobenzene is pivotal in developing liquid crystal materials and organic semiconductors. Searches for "high-performance OLED materials" often lead to derivatives of this compound, underscoring its utility in next-gen displays. Manufacturers prioritize its low toxicity profile, complying with green chemistry trends—a hot topic in "eco-friendly synthesis" discussions.

Analytical data for CAS No. 756895-72-4 reveals a melting point of 45–48°C and boiling point of 210–215°C, with solubility in common organic solvents like dichloromethane. These properties are frequently cited in "solvent selection guides" for fine chemical production. Stability under inert atmospheres ensures safe handling, though users often inquire about "storage conditions for halogenated benzenes."

Innovations in flow chemistry have streamlined the production of 1-Chloro-4-ethynyl-2-fluorobenzene, reducing waste and energy use—key concerns in "sustainable manufacturing" debates. Patent filings indicate its use in agrochemicals, particularly herbicide adjuvants, responding to searches for "crop protection chemicals."

In summary, CAS 756895-72-4 bridges multiple disciplines, from medicinal chemistry to advanced materials. Its adaptability to click chemistry protocols and alignment with Industry 4.0 automation trends position it as a compound of enduring scientific and commercial value.

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