4-(Pentafluorothio)benzonitrile CAS 401892-85-1

Introduction：Basic information about 4-(Pentafluorothio)benzonitrile CAS 401892-85-1, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.

4-(Pentafluorothio)benzonitrile Basic information

• Product Name: 4-(Pentafluorothio)benzonitrile
• Synonyms: 4-CYANOPHENYLSULFUR PENTAFLUORIDE;4-(PENTAFLUOROSULFANYL)BENZONITRILE;4-(PENTAFLUOROTHIO)BENZONITRILE;4-Pentafluorosulfur benzonitrile;4-Cyanophenylsulphurpentafluoride;4-Cyanophenylsulphur pentafluoride, 4-(Pentafluorosulphanyl)benzonitrile;4-(Pentafluoro-λ6-sulfanyl)benzonitrile;4-(pentafluoro-$l^{6}-sulfanyl)benzonitrile
• CAS: 401892-85-1
• MF: C7H4F5NS
• MW: 229.17
• Product Categories: Phenyls & Phenyl-Het;Phenyls & Phenyl-Het
• Mol File: 401892-85-1.mol

4-(Pentafluorothio)benzonitrile Chemical Properties

• form: solid
• color: Beige
• InChI: InChI=1S/C7H4F5NS/c8-14(9,10,11,12)7-3-1-6(5-13)2-4-7/h1-4H
• InChIKey: SGACKKUEROEDNX-UHFFFAOYSA-N
• SMILES: C1(C=CC(C#N)=CC=1)S(F)(F)(F)(F)F

Safety Information

• Hazard Codes: T
• Hazard Note: Toxic
• HazardClass: 6.1
• HS Code: 2930909899

4-(Pentafluorothio)benzonitrile Usage And Synthesis

Structure

Organic compounds containing the tri­fluoro­methyl (CF3) or penta­fluoro­thio (or penta­fluoro-λ6-sulfanyl, SF5) groups play an important role in organofluorine chemistry because of their special properties, including low surface energy, hydro­phobicity, high chemical resistance, high thermal stability and high electronegativity. SF5, coined as the ‘super-tri­fluoro­meth­yl’ group, is often preferred to CF3 as it is more electronegative, lipophilic and chemically stable and possesses a higher steric effect. The current inter­est in the drug discovery of fluorinated substituents is based on the possibility of improving both the metabolic stability and bioavailability of receptor binders upon the incorporation of substituents with one or more fluorine atoms. Several blockbuster drugs include such a group, demonstrating the prominent role of the tri­fluoro­methyl group in the area of drug discovery. New mol­ecules incorporating the SF5 group are thus potential alternatives to already existing biologically active mol­ecules containing the CF3 substitution[1].

References

[1] Jean C. González Espiet, Dalice M. Pi?ero Cruz, Juan A. Cintrón Cruz . “Structural characterization and Hirshfeld surface analysis of 2-iodo-4-(penta-fluoro-λ6-sulfan-yl)benzo-nitrile.” Acta Crystallographica Section E: Crystallographic Communications 76 (2020): Pages 231-234.