Description

4-Fluoro-3-(trifluoromethyl)benzonitrile (CAS No. 67515-59-7) is a high-purity fluorinated aromatic nitrile compound with the molecular formula C₈H₃F₄N. This specialty chemical is characterized by its unique trifluoromethyl and fluoro substituents on the benzonitrile backbone, offering exceptional reactivity and stability for advanced synthetic applications. Ideal for pharmaceutical intermediates, agrochemical research, and material science, this compound is supplied as a clear to pale-yellow liquid or crystalline solid with ≥98% purity (GC). Store in a cool, dry place under inert atmosphere to maintain integrity. Available in research (1g, 5g, 10g) and bulk quantities (100g, 1kg) with optional custom packaging.

Properties

• CAS Number: 67515-59-7
• Complexity: 226
• IUPAC Name: 4-fluoro-3-(trifluoromethyl)benzonitrile
• InChI: InChI=1S/C8H3F4N/c9-7-2-1-5(4-13)3-6(7)8(10,11)12/h1-3H
• InChI Key: CQZQCORFYSSCFY-UHFFFAOYSA-N
• Exact Mass: 189.02016175
• Molecular Formula: C8H3F4N
• Molecular Weight: 189.11
• SMILES: C1=CC(=C(C=C1C#N)C(F)(F)F)F
• Topological: 23.8
• Monoisotopic Mass: 189.02016175
• Synonyms: 4-Fluoro-3-(trifluoromethyl)benzonitrile, 67515-59-7, DTXSID60217859, DTXCID60140350, 642-616-8, cqzqcorfysscfy-uhfffaoysa-n, 4-fluoro-3-trifluoromethylbenzonitrile, 5-cyano-2-fluorobenzotrifluoride, MFCD00061284, 773669-57-1, 4-fluoro-3-(trifluoromethyl)benzenecarbonitrile, 4-Fluoro-3-trifluoromethyl-benzonitrile, Benzonitrile, 4-fluoro-3-(trifluoromethyl)-, 4-fluoro-3-(trifluoromethyl)-benzonitrile, SCHEMBL185191, CK2148, SBB063658, 3-Trifluoromethyl-4-fluorobenzonitrile, AKOS005254945, AB02413, AC-4095, CS-W015971, FF64159, PS-8416, 3-trifluoromethyl 4-fluoro-benzonitrile, 4-fluoro-3-tri-fluoromethylbenzonitrile, SY006745, DB-024242, F0979, ST50407127, EN300-114576, 5-cyano-2-fluorobenzotrifluoride;4-fluoro-3-(trifluoromethyl)benzenecarbonitrile;

Application

4-Fluoro-3-(trifluoromethyl)benzonitrile serves as a key building block in the synthesis of fluorinated pharmaceuticals, particularly in the development of kinase inhibitors and CNS-active compounds. Its electron-withdrawing groups enhance reactivity in nucleophilic aromatic substitution (SNAr) reactions, making it valuable for agrochemical derivatization. The compound is also employed in material science for creating fluorinated liquid crystals and corrosion-resistant coatings.

Safety and Hazards

GHS Hazard Statements

• H301+H311+H331 (12.5%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
• H301 (12.5%): Toxic if swallowed [Danger Acute toxicity, oral]
• H302 (87.5%): Harmful if swallowed [Warning Acute toxicity, oral]
• H311 (12.5%): Toxic in contact with skin [Danger Acute toxicity, dermal]
• H312 (87.5%): 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]
• H331 (12.5%): Toxic if inhaled [Danger Acute toxicity, inhalation]
• H332 (87.5%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H335 (87.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 3 (12.5%)
• Acute Tox. 4 (87.5%)
• Acute Tox. 3 (12.5%)
• Acute Tox. 4 (87.5%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2A (100%)
• Acute Tox. 3 (12.5%)
• Acute Tox. 4 (87.5%)
• STOT SE 3 (87.5%)

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