Description

2,3,4-Trifluorobenzonitrile (CAS No. 143879-80-5) is a high-purity fluorinated aromatic nitrile compound with the molecular formula C₇H₂F₃N. This specialty chemical is characterized by its trifluorinated benzene ring and reactive cyano (-CN) group, making it a versatile building block for pharmaceutical, agrochemical, and materials science applications. The compound is supplied as a clear to pale-yellow liquid or low-melting solid with a purity of ≥97% (GC), packaged under inert gas to ensure stability. Its unique electronic properties derived from the fluorine substitution pattern enable selective reactivity in cross-coupling reactions, nucleophilic aromatic substitutions, and cyclization processes. Researchers value this compound for its role in synthesizing fluorinated heterocycles and active pharmaceutical ingredients (APIs), particularly in CNS drug development. Technical specifications include: molecular weight 163.09 g/mol, density ~1.4 g/cm³, and storage recommendations of 2-8°C in amber glass containers.

Properties

• CAS Number: 143879-80-5
• Complexity: 185
• IUPAC Name: 2,3,4-trifluorobenzonitrile
• InChI: InChI=1S/C7H2F3N/c8-5-2-1-4(3-11)6(9)7(5)10/h1-2H
• InChI Key: KTPHYLJFAZNALV-UHFFFAOYSA-N
• Exact Mass: 157.01393355
• Molecular Formula: C7H2F3N
• Molecular Weight: 157.09
• SMILES: C1=CC(=C(C(=C1C#N)F)F)F
• Topological: 23.8
• Monoisotopic Mass: 157.01393355
• Synonyms: 2,3,4-Trifluorobenzonitrile, 143879-80-5, DTXSID30333853, DTXCID40284943, 642-465-8, ktphyljfaznalv-uhfffaoysa-n, BENZONITRILE, 2,3,4-TRIFLUORO-, MFCD00013288, 2,3,4-trifluorobenzenecarbonitrile, Benzonitrile, trifluoro-, trifluorobenzonitrile, SCHEMBL365967, 2,3,4-trifluoro benzonitrile, 2,3,4-Trifluoro-benzonitrile, SCHEMBL5517176, SCHEMBL5517180, CK1060, SBB063629, AKOS006222082, Benzonitrile, 2,?3,?4-?trifluoro-, AC-26103, PS-10156, DB-030757, CS-0094224, ST50824620, T2305, EN300-112208, Z1203162174

Application

2,3,4-Trifluorobenzonitrile serves as a key intermediate in the synthesis of fluorinated liquid crystals for advanced display technologies. The compound’s electron-deficient aromatic system facilitates palladium-catalyzed cross-coupling reactions to create novel bioactive molecules in medicinal chemistry. Its trifluorinated structure is particularly valuable for developing PET radiotracers and CNS-targeting pharmaceuticals due to enhanced blood-brain barrier penetration.

Safety and Hazards

GHS Hazard Statements

• H227 (12.5%): Combustible liquid [Warning Flammable liquids]
• H301 (25%): Toxic if swallowed [Danger Acute toxicity, oral]
• H302 (75%): Harmful if swallowed [Warning Acute toxicity, oral]
• H311 (12.5%): Toxic in contact with skin [Danger Acute toxicity, dermal]
• H312 (75%): 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]
• H330 (12.5%): Fatal if inhaled [Danger Acute toxicity, inhalation]
• H332 (75%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H335 (62.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P210, P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P370+P378, P403, P403+P233, P405, and P501

Hazard Classes and Categories

• Flam. Liq. 4 (12.5%)
• Acute Tox. 3 (25%)
• Acute Tox. 4 (75%)
• Acute Tox. 3 (12.5%)
• Acute Tox. 4 (75%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2A (100%)
• Acute Tox. 2 (12.5%)
• Acute Tox. 4 (75%)
• STOT SE 3 (62.5%)

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