Description

2-Fluoro-4-(trifluoromethyl)benzonitrile (CAS No. 146070-34-0) 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 a benzonitrile backbone, making it a valuable intermediate in organic synthesis and pharmaceutical research. Its IUPAC name is 2-fluoro-4-(trifluoromethyl)benzonitrile, and it is also known by synonyms such as alpha,alpha,alpha,2-Tetrafluoro-p-tolunitrile.

This compound is supplied as a clear to pale-yellow liquid or crystalline solid, with >98% purity (GC). It is stable under recommended storage conditions (2-8°C, inert atmosphere) and should be handled with appropriate personal protective equipment due to its potential irritant properties. The presence of both electron-withdrawing groups (fluoro and trifluoromethyl) and the nitrile functionality makes it particularly useful for nucleophilic aromatic substitution reactions and as a building block for agrochemicals, liquid crystals, and bioactive molecules.

Key applications include its use in Suzuki coupling reactions, as a precursor for fluorinated heterocycles, and in the development of advanced materials with unique electronic properties. Researchers value this compound for its ability to introduce both fluorine atoms and a nitrile group into target molecules in a single step.

Properties

• CAS Number: 146070-34-0
• Complexity: 226
• IUPAC Name: 2-fluoro-4-(trifluoromethyl)benzonitrile
• InChI: InChI=1S/C8H3F4N/c9-7-3-6(8(10,11)12)2-1-5(7)4-13/h1-3H
• InChI Key: JLTYVTXTSOYXMX-UHFFFAOYSA-N
• Exact Mass: 189.02016175
• Molecular Formula: C8H3F4N
• Molecular Weight: 189.11
• SMILES: C1=CC(=C(C=C1C(F)(F)F)F)C#N
• Topological: 23.8
• Monoisotopic Mass: 189.02016175
• Synonyms: 2-Fluoro-4-(trifluoromethyl)benzonitrile, 146070-34-0, alpha,alpha,alpha,2-Tetrafluoro-p-tolunitrile, JLTYVTXTSOYXMX-UHFFFAOYSA-, DTXSID90333859, .alpha.,.alpha.,.alpha.,2-Tetrafluoro-p-tolunitrile, DTXCID00284949, 626-086-5, inchi=1/c8h3f4n/c9-7-3-6(8(10,11)12)2-1-5(7)4-13/h1-3h, jltyvtxtsoyxmx-uhfffaoysa-n, Benzonitrile, 2-fluoro-4-(trifluoromethyl)-, MFCD00061279, 2-fluoro-4-trifluoromethylbenzonitrile, 3-fluoro-4-cyanobenzotrifluoride, 2-fluoro-4-(trifluoromethyl)benzenecarbonitrile, 2-fluoro-4-trifluoromethyl-benzonitrile, SCHEMBL495426, 2-fluoro4-trifluoromethylbenzonitrile, SBB063882, AKOS005063480, AC-4091, CS-W002288, PS-8422, SB74682, 2-fluoro-4-(triflouromethyl)benzonitrile, SY014545, 2-fluoro-4-(trifluoromethyl)-benzonitrile, DB-021070, ST50405194, 2-Fluoro-4-(trifluoromethyl)benzonitrile, 98%, EN300-316325, Z1203162015

Application

2-Fluoro-4-(trifluoromethyl)benzonitrile serves as a versatile building block in pharmaceutical research, particularly for the synthesis of fluorinated drug candidates where the trifluoromethyl group enhances metabolic stability. In material science, it’s used to create liquid crystals and organic semiconductors due to its electron-withdrawing properties. The compound also finds application in agrochemical development as an intermediate for pesticides and herbicides with improved environmental persistence.

Safety and Hazards

GHS Hazard Statements

• H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]
• H312 (97.8%): 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 (97.8%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H335 (97.8%): 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 (97.8%)
• Acute Tox. 4 (97.8%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (100%)
• Acute Tox. 4 (97.8%)
• STOT SE 3 (97.8%)

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