Description

3,4,5-Trifluorophenylacetonitrile (CAS No. 220228-03-5) is a high-purity fluorinated organic compound with the molecular formula C₈H₄F₃N. This specialized chemical is widely used in pharmaceutical and agrochemical research as a key intermediate for the synthesis of advanced fluorinated molecules. Its IUPAC name, 2-(3,4,5-trifluorophenyl)acetonitrile, reflects its structural composition featuring a phenyl ring substituted with three fluorine atoms and an acetonitrile functional group.

This product is rigorously tested for purity and consistency, making it ideal for demanding applications in medicinal chemistry, material science, and specialty chemical synthesis. Available in various quantities, it is supplied with comprehensive analytical data including GC/MS, HPLC, and NMR to ensure traceability and reliability for your research needs.

Properties

• CAS Number: 220228-03-5
• Complexity: 186
• IUPAC Name: 2-(3,4,5-trifluorophenyl)acetonitrile
• InChI: InChI=1S/C8H4F3N/c9-6-3-5(1-2-12)4-7(10)8(6)11/h3-4H,1H2
• InChI Key: TVSLNRQODQRVJZ-UHFFFAOYSA-N
• Exact Mass: 171.02958362
• Molecular Formula: C8H4F3N
• Molecular Weight: 171.12
• SMILES: C1=C(C=C(C(=C1F)F)F)CC#N
• Topological: 23.8
• Monoisotopic Mass: 171.02958362
• Synonyms: 220228-03-5, 3,4,5-Trifluorophenylacetonitrile, DTXSID40380732, DTXCID70331757, 2-(3,4,5-trifluorophenyl)acetonitrile, 3,4,5-Trifluorobenzyl cyanide, MFCD00083531, 2-(3,4,5-trifluorophenyl)ethanenitrile, benzeneacetonitrile, 3,4,5-trifluoro-, SCHEMBL1039622, SBB088474, TD1117, AKOS005257817, CS-W017660, DS-8754, AC-28603, SY062506, ST50827856, EN300-1838112

Application

3,4,5-Trifluorophenylacetonitrile serves as a versatile building block in the synthesis of fluorinated pharmaceuticals, particularly in the development of kinase inhibitors and other bioactive molecules. Its trifluorophenyl moiety enhances metabolic stability and lipophilicity in drug candidates. Researchers also utilize this compound in material science for creating fluorinated liquid crystals and specialty polymers. The nitrile group offers additional reactivity for further functionalization via hydrolysis or reduction.

Safety and Hazards

GHS Hazard Statements

• H301 (16.7%): Toxic if swallowed [Danger Acute toxicity, oral]
• H302 (66.7%): 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 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H331 (16.7%): Toxic if inhaled [Danger Acute toxicity, inhalation]
• H332 (66.7%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H335 (100%): 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. 3 (16.7%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (100%)
• Acute Tox. 3 (16.7%)
• STOT SE 3 (100%)

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