Description

2,3-Difluoro-6-(trifluoromethyl)benzonitrile (CAS No. 186517-05-5) is a high-purity fluorinated aromatic nitrile compound with the molecular formula C₈H₂F₅N. This specialty chemical is designed for advanced research and industrial applications, featuring a unique trifluoromethyl and cyano substitution pattern on a difluorinated benzene ring. Its well-defined structure (IUPAC name: 2,3-difluoro-6-(trifluoromethyl)benzonitrile) makes it invaluable for pharmaceutical intermediates, agrochemical synthesis, and materials science. The compound is supplied as a crystalline solid with ≥95% purity (GC), rigorously tested for consistency. Store in cool, dry conditions under inert atmosphere to maintain stability. Suitable for Suzuki couplings, nucleophilic substitutions, and other transformations where electron-withdrawing groups are required.

Properties

• CAS Number: 186517-05-5
• Complexity: 252
• IUPAC Name: 2,3-difluoro-6-(trifluoromethyl)benzonitrile
• InChI: InChI=1S/C8H2F5N/c9-6-2-1-5(8(11,12)13)4(3-14)7(6)10/h1-2H
• InChI Key: QODCSKFZMRDUMK-UHFFFAOYSA-N
• Exact Mass: 207.01073988
• Molecular Formula: C8H2F5N
• Molecular Weight: 207.10
• SMILES: C1=CC(=C(C(=C1C(F)(F)F)C#N)F)F
• Topological: 23.8
• Monoisotopic Mass: 207.01073988
• Synonyms: 2,3-difluoro-6-(trifluoromethyl)benzonitrile, 186517-05-5, DTXSID70435648, DTXCID20386474, 813-278-0, Benzonitrile, 2,3-difluoro-6-(trifluoromethyl)-, MFCD06658270, SCHEMBL6706548, SBB093799, AKOS015998673, AS-33376, 2,3-difluoro-6-trifluoromethylbenzonitrile, 2,3-difluoro-6- trifluoromethylbenzonitrile, DB-008119, CS-0157886, 2,3-difluoro-6-(trifluoromethyl)benzenecarbonitrile

Application

This fluorinated benzonitrile derivative serves as a key building block in medicinal chemistry for designing kinase inhibitors and bioactive molecules. Its electron-deficient aromatic ring facilitates cross-coupling reactions in pharmaceutical research. The compound is also employed in liquid crystal and OLED material development due to its strong dipole moment and thermal stability. Researchers utilize it as a precursor for synthesizing fluorinated heterocycles in agrochemical applications.

Safety and Hazards

GHS Hazard Statements

• H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
• H312 (100%): 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 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H335 (100%): 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 (100%)
• Acute Tox. 4 (100%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (100%)
• Acute Tox. 4 (100%)
• STOT SE 3 (100%)

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