Description

2-Fluoro-5-(trifluoromethyl)benzonitrile (CAS No. 4088-84-0) is a high-purity fluorinated aromatic nitrile compound with the molecular formula C₈H₃F₄N. This specialty chemical is widely used in pharmaceutical, agrochemical, and materials science research due to its unique trifluoromethyl and cyano functional groups. The compound is supplied as a clear to pale yellow liquid or crystalline solid with a purity of ≥98% (GC), ensuring consistency for demanding synthetic applications. Its IUPAC name is 2-fluoro-5-(trifluoromethyl)benzonitrile, and it is characterized by excellent thermal stability and reactivity in nucleophilic substitution reactions. Proper storage at 2-8°C in a tightly sealed container under inert atmosphere is recommended to maintain product integrity.

Properties

• CAS Number: 4088-84-0
• Complexity: 226
• IUPAC Name: 2-fluoro-5-(trifluoromethyl)benzonitrile
• InChI: InChI=1S/C8H3F4N/c9-7-2-1-6(8(10,11)12)3-5(7)4-13/h1-3H
• InChI Key: LCLVMSCLLULGRY-UHFFFAOYSA-N
• Exact Mass: 189.02016175
• Molecular Formula: C8H3F4N
• Molecular Weight: 189.11
• SMILES: C1=CC(=C(C=C1C(F)(F)F)C#N)F
• Topological: 23.8
• Monoisotopic Mass: 189.02016175
• Synonyms: 2-Fluoro-5-(trifluoromethyl)benzonitrile, 4088-84-0, DTXSID40334533, DTXCID50285623, 642-645-6, lclvmscllulgry-uhfffaoysa-n, 2-fluoro-5-trifluoromethylbenzonitrile, 3-cyano-4-fluorobenzotrifluoride, Benzonitrile, 2-fluoro-5-(trifluoromethyl)-, MFCD00061280, 2-fluoro-5-(trifluoromethyl)benzenecarbonitrile, alpha,alpha,alpha,6-Tetrafluoro-m-tolunitrile, SCHEMBL283060, SBB064081, AKOS005255560, AC-4092, CS-W008057, DS-0869, PS-8421, 2-fluoro-5-trifluoromethyl-benzonitrile, SY014547, 2-fluoro-5-(trifluoromethyl)-benzonitrile, DB-024013, 2-Cyano-1-fluoro-4-(trifluoromethyl)benzene, A6814, F0860, ST50407116, EN300-104085

Application

2-Fluoro-5-(trifluoromethyl)benzonitrile serves as a key building block in the synthesis of fluorinated pharmaceutical intermediates, particularly for kinase inhibitors and CNS-active compounds. The trifluoromethyl group enhances metabolic stability and lipophilicity of drug candidates, while the cyano moiety allows further functionalization. This compound is also employed in material science for developing liquid crystals and high-performance polymers with unique dielectric properties. Researchers utilize it as a precursor for fluorinated ligands in catalytic systems and as a probe molecule in fluorine NMR spectroscopy.

Safety and Hazards

GHS Hazard Statements

• H301+H311+H331 (16.7%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
• H301 (16.7%): Toxic if swallowed [Danger Acute toxicity, oral]
• H302 (75%): Harmful if swallowed [Warning Acute toxicity, oral]
• H311 (16.7%): Toxic in contact with skin [Danger Acute toxicity, dermal]
• H312 (66.7%): 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]
• H331 (16.7%): Toxic if inhaled [Danger Acute toxicity, inhalation]
• H332 (58.3%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H335 (75%): 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 (16.7%)
• Acute Tox. 4 (75%)
• Acute Tox. 3 (16.7%)
• Acute Tox. 4 (66.7%)
• Skin Irrit. 2 (91.7%)
• Eye Irrit. 2A (91.7%)
• Acute Tox. 3 (16.7%)
• Acute Tox. 4 (58.3%)
• STOT SE 3 (75%)

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