Description

Pentafluorobenzonitrile (CAS 773-82-0) is a high-purity fluorinated aromatic nitrile compound with the molecular formula C₇F₅N. This specialty chemical, also known as 2,3,4,5,6-pentafluorobenzonitrile, features a benzene ring fully substituted with fluorine atoms and a cyano functional group, making it a valuable building block in organic synthesis and material science. Its unique electronic properties and chemical stability under harsh conditions make it ideal for advanced applications in pharmaceuticals, agrochemicals, and liquid crystal materials. Available in >98% purity, this compound is rigorously tested via GC-MS, NMR, and HPLC to ensure consistency for research and industrial use. Proper handling under inert conditions is recommended due to its moisture sensitivity.

Properties

• CAS Number: 773-82-0
• Complexity: 220
• IUPAC Name: 2,3,4,5,6-pentafluorobenzonitrile
• InChI: InChI=1S/C7F5N/c8-3-2(1-13)4(9)6(11)7(12)5(3)10
• InChI Key: YXWJGZQOGXGSSC-UHFFFAOYSA-N
• Exact Mass: 192.99508981
• Molecular Formula: C7F5N
• Molecular Weight: 193.07
• SMILES: C(#N)C1=C(C(=C(C(=C1F)F)F)F)F
• Topological: 23.8
• Monoisotopic Mass: 192.99508981
• Synonyms: Pentafluorobenzonitrile, 773-82-0, 2,3,4,5,6-Pentafluorobenzonitrile, Benzonitrile, pentafluoro-, Perfluorobenzonitrile, Pentafluorocyanobenzene, 68CN7ME67X, Benzonitrile, 2,3,4,5,6-pentafluoro-, EINECS 212-259-9, NSC 88294, NSC-88294, DTXSID9061126, DTXCID4047969, 212-259-9, 2,3,4,5,6-pentafluorobenzenecarbonitrile, C7F5N, NSC88294, MFCD00001775, 2,3,4,5,6-pentafluoro benzonitrile, Cyanopentafluorobenzene, NCIOpen2_001325, UNII-68CN7ME67X, SCHEMBL250738, YXWJGZQOGXGSSC-UHFFFAOYSA-, BBL027355, GEO-03210, SBB057252, STL373473, AKOS005064098, CS-W010695, GS-3188, 2,3,4,5,6-Pentafluorobenzonitrile, 99%, A9796, NS00042193, P0935, ST50308323, EN300-116183, Q63396417, InChI=1/C7F5N/c8-3-2(1-13)4(9)6(11)7(12)5(3)10

Application

Pentafluorobenzonitrile is widely used as a precursor in the synthesis of fluorinated pharmaceuticals and agrochemicals due to its electron-withdrawing properties. It serves as a key intermediate in the development of liquid crystal materials for display technologies. Researchers also utilize it in cross-coupling reactions to create complex fluorinated aromatic systems for advanced material applications.

Safety and Hazards

GHS Hazard Statements

• H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
• H302 (10.9%): Harmful if swallowed [Warning Acute toxicity, oral]
• H312 (10.9%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H315 (15.6%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (15.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H332 (10.9%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H335 (14.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501

Hazard Classes and Categories

• Flam. Liq. 3 (100%)
• Acute Tox. 4 (10.9%)
• Acute Tox. 4 (10.9%)
• Skin Irrit. 2 (15.6%)
• Eye Irrit. 2 (15.6%)
• Acute Tox. 4 (10.9%)
• STOT SE 3 (14.1%)

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