Description

5-Chloro-2,4,6-trifluoroisophthalonitrile (CAS No. 1897-50-3) is a high-purity fluorinated aromatic compound with the molecular formula C₈ClF₃N₂. Its IUPAC name, 5-chloro-2,4,6-trifluorobenzene-1,3-dicarbonitrile, reflects its precise chemical structure featuring chloro and fluoro substituents on a benzene ring, along with two nitrile functional groups. This specialty chemical is widely utilized in advanced organic synthesis, pharmaceutical intermediates, and agrochemical research due to its unique reactivity and electron-withdrawing properties. The compound is supplied as a crystalline solid with guaranteed purity, ensuring consistency for demanding applications. Proper handling under inert conditions is recommended to maintain stability.

Properties

• CAS Number: 1897-50-3
• Complexity: 287
• IUPAC Name: 5-chloro-2,4,6-trifluoro-benzene-1,3-dicarbonitrile
• InChI: InChI=1S/C8ClF3N2/c9-5-7(11)3(1-13)6(10)4(2-14)8(5)12
• InChI Key: GBKXRWNDORMHSG-UHFFFAOYSA-N
• Exact Mass: 215.9702102
• Molecular Formula: C8ClF3N2
• Molecular Weight: 216.55
• SMILES: C(#N)C1=C(C(=C(C(=C1F)Cl)F)C#N)F
• Topological: 47.6
• Monoisotopic Mass: 215.9702102
• Synonyms: 5-chloro-2,4,6-trifluoroisophthalonitrile, 828-267-6, 1897-50-3, 5-chloro-2,4,6-trifluorobenzene-1,3-dicarbonitrile, 1,3-Benzenedicarbonitrile, 5-chloro-2,4,6-trifluoro-, MFCD06658269, 5-chloro-2,4,6-trifluoro-benzene-1,3-dicarbonitrile, starbld0016510, SCHEMBL1793668, CHEMBL2377369, DTXSID60474566, GBKXRWNDORMHSG-UHFFFAOYSA-N, SBB063682, AKOS015889659, AS-68962, DB-044716, CS-0324088, D92944

Application

5-Chloro-2,4,6-trifluoroisophthalonitrile serves as a key intermediate in the synthesis of fluorinated heterocycles and active pharmaceutical ingredients (APIs). Its electron-deficient aromatic ring makes it valuable for nucleophilic aromatic substitution reactions in medicinal chemistry. Researchers employ this compound in the development of agrochemicals, particularly herbicides and pesticides, due to its ability to modulate biological activity. Additionally, it finds use in materials science for creating fluorinated polymers with enhanced thermal and chemical resistance.

Safety and Hazards

GHS Hazard Statements

• H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
• H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
• H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (50%): 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 (50%)

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