Description

3-Nitrophenylsulfur Pentafluoride (CAS No. 2613-26-5) is a high-purity fluorinated aromatic compound with the molecular formula C₆H₄F₅NO₂S and IUPAC name pentafluoro-(3-nitrophenyl)-λ⁶-sulfane. This specialty chemical features a pentafluorosulfur (-SF₅) group attached to a nitro-substituted phenyl ring, offering unique electronic and steric properties. The -SF₅ moiety is a highly electronegative, thermally stable functional group that imparts exceptional lipophilicity and metabolic stability, making this compound valuable for pharmaceutical and agrochemical research. Supplied as a crystalline solid with ≥98% purity (HPLC), it is rigorously tested for trace metals, moisture content, and solvent residues. Suitable for use as a building block in medicinal chemistry, material science, and as a precursor for further functionalization. Store under inert atmosphere at 2-8°C to maintain stability.

Properties

• CAS Number: 2613-26-5
• Complexity: 282
• IUPAC Name: pentafluoro-(3-nitrophenyl)-lambda6-sulfane
• InChI: InChI=1S/C6H4F5NO2S/c7-15(8,9,10,11)6-3-1-2-5(4-6)12(13)14/h1-4H
• InChI Key: FSTNQYCPXJMFMT-UHFFFAOYSA-N
• Exact Mass: 248.98829035
• Molecular Formula: C6H4F5NO2S
• Molecular Weight: 249.16
• SMILES: C1=CC(=CC(=C1)S(F)(F)(F)(F)F)[N+](=O)[O-]
• Topological: 46.8
• Monoisotopic Mass: 248.98829035
• Synonyms: 3-Nitrophenylsulfur Pentafluoride, 1-nitro-3-(pentafluorosulfanyl)benzene, DTXSID30379675, DTXCID30330701, 447-600-2, 631-081-6, 2613-26-5, 3-nitrophenylsulphur pentafluoride, pentafluoro-(3-nitrophenyl)-lambda6-sulfane, MFCD00221621, Sulfur, pentafluoro(3-nitrophenyl)-, (OC-6-21)-, 3-NITROPHENYLSULFURPENTAFLUORIDE, SCHEMBL1291141, 3-nitropentafluorosulfanylbenzene, SCHEMBL17764119, 3-pentafluorosulphanylnitrobenzene, 3-Nitrobenzenesulfur pentafluoride, 3-(Pentafluorosulfanyl)nitrobenzene, BBL102460, SBB055110, STL556262, AKOS005255140, 3-Nitrophenylsulfur pentafluoride, 95%, 1-nitro-3-(pentafluoro–sulfanyl)benzene, PS-10480, SY109003, N0742, pentafluoro-(3-nitrophenyl)-^{6}-sulfane, 1-nitro-3-(pentafluoro-lambda-sulfanyl)benzene, T72185, A818197, 1-nitro-3-(pentafluoro-lambda~6~-sulfanyl)benzene, pentakis(fluoranyl)-(3-nitrophenyl)-^{6}-sulfane, Sulfur,pentafluoro(3-nitrophenyl)-,(oc-6-21)-(9ci), 3-(Pentafluorothio)nitrobenzene, 3-(Pentafluorosulphanyl)nitrobenzene

Application

3-Nitrophenylsulfur Pentafluoride serves as a versatile intermediate in the synthesis of bioactive molecules, particularly in medicinal chemistry where the -SF₅ group enhances drug-like properties. It is employed in the development of PET radiotracers due to the fluorine content and in agrochemical research for creating novel pesticides with improved environmental persistence. The compound’s strong electron-withdrawing characteristics make it useful in materials science for designing high-performance polymers and liquid crystals with unique dielectric properties.

Safety and Hazards

GHS Hazard Statements

• H302 (92.9%): Harmful if swallowed [Warning Acute toxicity, oral]
• H319 (97.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H332 (92.9%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H335 (95.2%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P261, P264, P264+P265, P270, P271, P280, P301+P317, P304+P340, P305+P351+P338, P317, P319, P330, P337+P317, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 3 (100%)
• Acute Tox. 3 (100%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (100%)
• Acute Tox. 3 (100%)

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