Description

2,3,4,5,6-Pentafluorophenylacetonitrile (CAS No. 653-30-5) is a high-purity fluorinated organic compound with the molecular formula C₈H₂F₅N. This specialized reagent features a pentafluorophenyl group attached to an acetonitrile moiety, making it a valuable building block for synthetic chemistry applications. The compound is characterized by its high electron-withdrawing properties due to the presence of five fluorine atoms, which enhance its reactivity in nucleophilic substitution reactions and cross-coupling processes.

This product is supplied as a clear to pale-yellow liquid with a characteristic nitrile odor. It is rigorously tested for purity (typically ≥97% by GC) and is suitable for use in pharmaceutical intermediates, agrochemical synthesis, and materials science research. The compound’s unique fluorinated structure makes it particularly useful for introducing pentafluorophenyl groups into more complex molecules.

Proper storage conditions include protection from light and moisture at 2-8°C under inert atmosphere. Suitable for use in glove boxes or Schlenk lines for air-sensitive applications. Always handle with appropriate personal protective equipment in a well-ventilated fume hood.

Properties

• CAS Number: 653-30-5
• Complexity: 233
• IUPAC Name: 2-(2,3,4,5,6-pentafluorophenyl)acetonitrile
• InChI: InChI=1S/C8H2F5N/c9-4-3(1-2-14)5(10)7(12)8(13)6(4)11/h1H2
• InChI Key: YDNOJUAQBFXZCR-UHFFFAOYSA-N
• Exact Mass: 207.01073988
• Molecular Formula: C8H2F5N
• Molecular Weight: 207.10
• SMILES: C(C#N)C1=C(C(=C(C(=C1F)F)F)F)F
• Topological: 23.8
• Monoisotopic Mass: 207.01073988
• Synonyms: 653-30-5, 2,3,4,5,6-Pentafluorophenylacetonitrile, (Pentafluorophenyl)acetonitrile, L3H6KE6UX6, Benzeneacetonitrile, 2,3,4,5,6-pentafluoro-, EINECS 211-498-6, NSC 612875, NSC-612875, DTXSID10215643, DTXCID40138134, 211-498-6, Pentafluorophenylacetonitrile, 2-(Perfluorophenyl)acetonitrile, 2-(2,3,4,5,6-pentafluorophenyl)acetonitrile, 2,3,4,5,6-pentafluorobenzyl cyanide, Pentafluorobenzeneacetonitrile, NSC612875, 2,3,4,5,6-Pentafluorophenylacetonitrile;Pentafluorophenylacetonitrile, 2-(2,3,4,5,6-pentafluorophenyl)ethanenitrile, MFCD00013814, UNII-L3H6KE6UX6, SCHEMBL1020839, CHEMBL1977371, SCHEMBL11481428, YDNOJUAQBFXZCR-UHFFFAOYSA-, BBL103763, SBB064021, STL557573, AKOS009157027, FS-4263, NCI60_004873, DB-054799, (2,3,4,5,6-Pentafluorophenyl)acetonitrile, NS00042272, P2244, ST50306947, C13401, 2,3,4,5,6-Pentafluorophenylacetonitrile, 99%, 2-(2,3,4,5,6-pentafluoro-phenyl)-acetonitrile, InChI=1/C8H2F5N/c9-4-3(1-2-14)5(10)7(12)8(13)6(4)11/h1H2

Application

2,3,4,5,6-Pentafluorophenylacetonitrile serves as a key intermediate in the synthesis of fluorinated pharmaceuticals and agrochemicals. It is particularly valuable in palladium-catalyzed cross-coupling reactions for creating biaryl systems. The compound finds use in materials science for developing fluorinated liquid crystals and electronic materials. Researchers also employ it as a precursor for pentafluorophenyl-substituted heterocycles in medicinal chemistry programs.

Safety and Hazards

GHS Hazard Statements

• H302 (95.9%): Harmful if swallowed [Warning Acute toxicity, oral]
• H312 (95.9%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H332 (95.9%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H335 (87.8%): 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, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 4 (95.9%)
• Acute Tox. 4 (95.9%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (100%)
• Acute Tox. 4 (95.9%)
• STOT SE 3 (87.8%)

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