Description

1-Bromo-4-(pentafluoro-lambda6-sulfanyl)benzene (CAS No. 774-93-6) is a high-purity fluorinated aromatic compound with the molecular formula C₆H₄BrF₅S. This specialized chemical features a pentafluorosulfanyl (-SF₅) group, known for its strong electron-withdrawing properties and exceptional stability, making it valuable in advanced synthetic chemistry applications. The bromine substituent at the para position offers further reactivity for cross-coupling reactions, enabling versatile derivatization.

Supplied as a crystalline solid or solution (upon request), our product undergoes rigorous QC testing including ¹H/¹⁹F NMR and HPLC analysis to ensure ≥98% purity. Ideal for pharmaceutical intermediates, agrochemical research, and materials science, particularly in developing SF₅-containing compounds with enhanced metabolic stability and lipophilicity. Packaged under inert gas in amber glass vials with certificate of analysis.

Properties

• CAS Number: 774-93-6
• Complexity: 200
• IUPAC Name: (4-bromophenyl)-pentafluoro-lambda6-sulfane
• InChI: InChI=1S/C6H4BrF5S/c7-5-1-3-6(4-2-5)13(8,9,10,11)12/h1-4H
• InChI Key: RECCABBXFXGELM-UHFFFAOYSA-N
• Exact Mass: 281.91372
• Molecular Formula: C6H4BrF5S
• Molecular Weight: 283.06
• SMILES: C1=CC(=CC=C1S(F)(F)(F)(F)F)Br
• Topological: 1
• Monoisotopic Mass: 281.91372
• Synonyms: 1-bromo-4-(pentafluoro-lambda6-sulfanyl)benzene, 640-300-4, 4-Bromophenylsulfur pentafluoride, 774-93-6, 1-bromo-4-(pentafluorosulfanyl)benzene, 4-Bromophenylsulphur pentafluoride, (4-Bromophenyl)pentafluoro-l6-sulfane, (4-bromophenyl)-pentafluoro-lambda6-sulfane, 1-bromo-4-(pentafluoro-lambda~6~-sulfanyl)benzene, MFCD03425928, SCHEMBL2109, DTXSID70381313, p-bromophenyl-sulfur pentafluoride, 4-bromophenyl sulfur pentafluoride, 4-bromophenyl-sulfur pentafluoride, RECCABBXFXGELM-UHFFFAOYSA-N, (4-bromophenyl)-pentafluorosulfane, 1-bromo-4-pentafluorosulfanylbenzene, BBL102659, SBB054168, STL556463, 1-bromo-4-(pentafluorsulfanyl)benzene, AKOS005254515, FO87521, PS-11535, B3867, CS-0113018, (Oc-6-21)-(4-Bromophenyl)Pentafluoro-Sulfur, EN300-182841, T71329, 1-Bromo-4-(pentafluorothio)benzene, 1-Bromo-4-(pentafluorosulphanyl)benzene

Application

This compound serves as a key building block in medicinal chemistry for introducing the pentafluorosulfanyl group into drug candidates, improving their bioavailability and chemical stability. The reactive bromine site enables participation in Suzuki, Stille, and other palladium-catalyzed coupling reactions. Researchers also utilize it to create advanced materials with unique electronic properties, including liquid crystals and OLED components. The SF₅ moiety’s ‘super-trifluoromethyl’ effect makes it particularly valuable for developing agrochemicals with enhanced pesticidal activity.

Safety and Hazards

GHS Hazard Statements

• H301+H311+H331 (11.1%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
• H301 (11.1%): Toxic if swallowed [Danger Acute toxicity, oral]
• H302 (77.8%): Harmful if swallowed [Warning Acute toxicity, oral]
• H311 (11.1%): Toxic in contact with skin [Danger Acute toxicity, dermal]
• H312 (33.3%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H315 (55.6%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (55.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H331 (11.1%): Toxic if inhaled [Danger Acute toxicity, inhalation]
• H332 (33.3%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H335 (44.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 4 (77.8%)
• Acute Tox. 4 (33.3%)
• Skin Irrit. 2 (55.6%)
• Eye Irrit. 2 (55.6%)
• Acute Tox. 4 (33.3%)
• STOT SE 3 (44.4%)

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