Description

1-Ethynyl-4-fluorobenzene (CAS No. 766-98-3) is a high-purity fluorinated aromatic alkyne with the molecular formula C₈H₅F. This compound features a terminal ethynyl group (–C≡CH) attached to a para-fluorinated benzene ring, making it a versatile building block for organic synthesis, pharmaceuticals, and materials science applications. Its rigid, conjugated structure and electron-withdrawing fluorine substituent enhance reactivity in cross-coupling reactions (e.g., Sonogashira, Click chemistry) and serve as a precursor for advanced polymers, liquid crystals, and bioactive molecules. Available in >98% purity (GC), it is supplied in sealed ampules or under inert gas to ensure stability. Ideal for researchers developing fluorinated scaffolds, OLED materials, or PET radiotracers. Store at 2-8°C in a dry, dark environment.

Properties

• CAS Number: 766-98-3
• Complexity: 123
• IUPAC Name: 1-ethynyl-4-fluoro-benzene
• InChI: InChI=1S/C8H5F/c1-2-7-3-5-8(9)6-4-7/h1,3-6H
• InChI Key: QXSWHQGIEKUBAS-UHFFFAOYSA-N
• Exact Mass: 120.037528322
• Molecular Formula: C8H5F
• Molecular Weight: 120.12
• SMILES: C#CC1=CC=C(C=C1)F
• Monoisotopic Mass: 120.037528322
• Synonyms: 1-Ethynyl-4-fluorobenzene, 4-Fluorophenylacetylene, 766-98-3, Benzene, 1-ethynyl-4-fluoro-, (p-Fluorophenyl)acetylene, 4-FC6H4CCH, DTXSID10335017, 1-ETHYNYL,4-FLUORO-BENZENE, DTXCID60286106, 616-372-8, inchi=1/c8h5f/c1-2-7-3-5-8(9)6-4-7/h1,3-6, qxswhqgiekubas-uhfffaoysa-n, 1-ethynyl-4-fluoro-benzene, MFCD00168823, 4′-fluorophenyl acetylene, 1-Ethynyl-4-fluoro-benzene; 1-Fluoro-4-ethynylbenzene;, 4-FLUOROPHENYLACETYELNE, 4-fluorophenyl acetylene, 4-Fluoro phenylacetylene, (4-fluorophenyl)acetylene, 1-fluoro-4-ethynylbenzene, 4-ethynyl-1-fluorobenzene, 1-Ethinyl-4-fluorobenzene, 1-Fluoro-4-ethynylbenzene;, 1-Ethynyl-4-fluorobenzene #, SCHEMBL186243, SCHEMBL210861, CHEMBL233810, SCHEMBL15353007, 1-Ethynyl-4-fluorobenzene, 99%, SBB064531, AKOS008901264, CS-W016580, PB43440, PS-9227, AC-19403, DB-019178, F0470, EN300-103797, doi:10.14272/QXSWHQGIEKUBAS-UHFFFAOYSA-N.1, F0001-1953

Application

1-Ethynyl-4-fluorobenzene is widely used as a key intermediate in pharmaceutical synthesis, particularly for fluorinated drug candidates targeting CNS disorders. Its ethynyl group enables efficient coupling with azides or halides to construct triazoles or extended π-systems for optoelectronic materials. In materials science, it serves as a monomer for conductive polymers and as a ligand in catalytic systems. The fluorine atom enhances metabolic stability in bioactive compounds.

Safety and Hazards

GHS Hazard Statements

• H228 (98.1%): Flammable solid [Danger Flammable solids]
• H315 (79.2%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (98.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P210, P240, P241, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P405, and P501

Hazard Classes and Categories

• Flam. Sol. 1 (98.1%)
• Skin Irrit. 2 (79.2%)
• Eye Irrit. 2 (100%)
• STOT SE 3 (98.1%)

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Disclaimer: Sold exclusively for laboratory research. Prohibited for commercial use, diagnostics, or human/animal applications. Buyers assume all compliance liability.