Description

4-Fluoro-2-(trifluoromethyl)benzonitrile (CAS No. 194853-86-6) is a high-purity fluorinated aromatic nitrile compound with the molecular formula C₈H₃F₄N. This specialty chemical is characterized by its unique trifluoromethyl and cyano functional groups on a fluorinated benzene ring, making it a valuable intermediate in organic synthesis and pharmaceutical research. With a molecular weight of 189.11 g/mol, it is supplied as a clear to pale-yellow liquid or crystalline solid under standard conditions. Its high reactivity and electron-withdrawing properties make it ideal for nucleophilic substitution reactions, cross-coupling reactions, and as a building block for agrochemicals, liquid crystals, and bioactive molecules. Strict quality control ensures ≥95% purity (GC), with trace moisture and residual solvent levels minimized for sensitive applications. Store under inert atmosphere at 2-8°C to maintain stability.

Properties

• CAS Number: 194853-86-6
• Complexity: 226
• IUPAC Name: 4-fluoro-2-(trifluoromethyl)benzonitrile
• InChI: InChI=1S/C8H3F4N/c9-6-2-1-5(4-13)7(3-6)8(10,11)12/h1-3H
• InChI Key: LCCPQUYXMFXCAC-UHFFFAOYSA-N
• Exact Mass: 189.02016175
• Molecular Formula: C8H3F4N
• Molecular Weight: 189.11
• SMILES: C1=CC(=C(C=C1F)C(F)(F)F)C#N
• Topological: 23.8
• Monoisotopic Mass: 189.02016175
• Synonyms: 4-Fluoro-2-(trifluoromethyl)benzonitrile, 194853-86-6, LCCPQUYXMFXCAC-UHFFFAOYSA-, DTXSID80345507, DTXCID80296580, 642-459-5, inchi=1/c8h3f4n/c9-6-2-1-5(4-13)7(3-6)8(10,11)12/h1-3h, lccpquyxmfxcac-uhfffaoysa-n, 4-fluoro-2-trifluoromethylbenzonitrile, 2-trifluoromethyl-4-fluorobenzonitrile, 2-Cyano-5-fluorobenzotrifluoride, MFCD00061283, 4-Fluoro-2-(trifluoromethl)benzonitrile, 4-fluoro-2-(trifluoromethyl)benzenecarbonitrile, 4-Fluoro-2-trifluoromethyl-benzonitrile, 4-Fluoro-2-(trifluoromethyl)-Benzonitrile, Benzonitrile, 4-fluoro-2-(trifluoromethyl)-, 2-(trifluoromethyl)-4-fluorobenzonitrile, SCHEMBL221383, BBL100265, SBB062986, STL553831, TD1084, AKOS005064075, AC-2435, CS-W002289, FF64158, PS-8419, 2-trifluoromethyl-4-fluoro-benzonitrile, 4-fluoro-2-trifluoromethyl benzonitrile, 4-fluoro-2-trifluoromethylbenzo-nitrile, 4fluoro-2-(trifluoromethyl)benzonitrile, 4- fluoro-2-trifluoromethyl-benzonitrile, 4-fluoro-2-(trifluromethyl)-benzonitrile, SY001114, 4-fluoro-2-(tri-fluoromethyl)benzonitrile, 4-fluoro-2-(trifluoromethyl) benzonitrile, 4-cyano-3-(trifluoromethyl)phenyl fluoride, DB-028872, F0309, ST50407164, EN300-37267, 4-Fluoro-2-(trifluoromethyl)benzonitrile, AldrichCPR, Z381079724, 4-Fluoro-2-(trifluoromethyl)benzonitrile;2-Trifluoromethyl-4-fluorobenzonitrile

Application

4-Fluoro-2-(trifluoromethyl)benzonitrile serves as a key synthon in pharmaceutical development, particularly for fluorinated drug candidates targeting CNS disorders and anti-inflammatory pathways. Its electron-deficient aromatic system facilitates Suzuki-Miyaura and Buchwald-Hartwig couplings in API synthesis. The compound is also employed in materials science for constructing fluorinated liquid crystals with enhanced dielectric anisotropy. Researchers utilize it as a precursor for PET radiotracer labeling due to the activated fluorine substituent.

Safety and Hazards

GHS Hazard Statements

• H302 (91.7%): Harmful if swallowed [Warning Acute toxicity, oral]
• H312 (75%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H315 (91.7%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (91.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H332 (75%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H335 (83.3%): 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 (91.7%)
• Acute Tox. 4 (75%)
• Skin Irrit. 2 (91.7%)
• Eye Irrit. 2A (91.7%)
• Acute Tox. 4 (75%)
• STOT SE 3 (83.3%)

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