Description

4-(Pentafluorosulfur)phenylacetonitrile (CAS No. 1240257-04-8) is a high-purity fluorinated organic compound with the molecular formula C₈H₆F₅NS. This specialized chemical features a pentafluorosulfur (SF₅) functional group attached to a phenylacetonitrile backbone, making it a valuable building block for advanced synthetic applications. The compound is characterized by its exceptional electron-withdrawing properties and chemical stability, which are critical for pharmaceutical, agrochemical, and materials science research. Available in various quantities, our product is rigorously tested to ensure ≥95% purity (HPLC/GC) and is supplied with comprehensive analytical data, including ¹H NMR, ¹³C NMR, and MS spectra. Proper storage under inert atmosphere at 2-8°C is recommended to maintain optimal stability.

Properties

• CAS Number: 1240257-04-8
• Complexity: 290
• IUPAC Name: 2-[4-(pentafluoro-lambda6-sulfanyl)phenyl]acetonitrile
• InChI: InChI=1S/C8H6F5NS/c9-15(10,11,12,13)8-3-1-7(2-4-8)5-6-14/h1-4H,5H2
• InChI Key: APQCOBQUUKSALE-UHFFFAOYSA-N
• Exact Mass: 243.01411118
• Molecular Formula: C8H6F5NS
• Molecular Weight: 243.20
• SMILES: C1=CC(=CC=C1CC#N)S(F)(F)(F)(F)F
• Topological: 24.8
• Monoisotopic Mass: 243.01411118
• Synonyms: 4-(Pentafluorosulfur)phenylacetonitrile, 1240257-04-8, 2-[4-(pentafluoro-lambda6-sulfanyl)phenyl]acetonitrile, MFCD16652419, DTXSID601228730, 4-(Pentafluorothio)phenylacetonitrile, AKOS015956875, JS-4070, CS-0334807, 2-(4-(Pentafluoro-|E6-sulfanyl)phenyl)acetonitrile, (OC-6-21)-[4-(Cyanomethyl)phenyl]pentafluorosulfur, 2-[4-(PENTAFLUORO-??-SULFANYL)PHENYL]ACETONITRILE

Application

4-(Pentafluorosulfur)phenylacetonitrile serves as a key intermediate in the synthesis of SF₅-containing compounds, which are increasingly important in medicinal chemistry for their enhanced metabolic stability and lipophilicity. The SF₅ group acts as a bioisostere for CF₃ and other halogens, making this compound valuable for drug discovery programs targeting GPCRs and kinases. In materials science, it is utilized to create novel liquid crystals and high-performance polymers with unique dielectric properties. The electron-deficient nature of the SF₅ moiety also enables applications in advanced OLED and photovoltaic material development.

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