Description

2-(Trifluoromethyl)phenyl isocyanate (CAS No. 2285-12-3) is a high-purity, reactive organic compound with the molecular formula C₈H₄F₃NO. This aromatic isocyanate features a trifluoromethyl group ortho to the reactive isocyanate functionality, making it a valuable building block for specialized chemical synthesis. The compound is supplied as a clear to pale yellow liquid with a characteristic pungent odor, and is typically packaged under inert gas to ensure stability. With a molecular weight of 187.12 g/mol, this reagent offers excellent reactivity for nucleophilic addition reactions while the electron-withdrawing trifluoromethyl group enhances its utility in creating fluorinated derivatives. Suitable for use in pharmaceutical intermediates, agrochemicals, and advanced material science applications, this product is rigorously tested for purity (typically ≥97% by GC) and is available in research quantities up to bulk scale. Proper handling precautions are required due to its moisture sensitivity and potential respiratory irritant properties.

Properties

• CAS Number: 2285-12-3
• Complexity: 220
• IUPAC Name: 1-isocyanato-2-(trifluoromethyl)benzene
• InChI: InChI=1S/C8H4F3NO/c9-8(10,11)6-3-1-2-4-7(6)12-5-13/h1-4H
• InChI Key: GZWGTVZRRFPVAS-UHFFFAOYSA-N
• Exact Mass: 187.02449824
• Molecular Formula: C8H4F3NO
• Molecular Weight: 187.12
• SMILES: C1=CC=C(C(=C1)C(F)(F)F)N=C=O
• Topological: 29.4
• Monoisotopic Mass: 187.02449824
• Synonyms: 2-(Trifluoromethyl)phenyl isocyanate, 1-Isocyanato-2-(trifluoromethyl)benzene, alpha,alpha,alpha-Trifluoro-o-tolyl isocyanate, o-(Trifluoromethyl)phenyl isocyanate, UWK587J8BW, BRN 0977056, EINECS 218-925-5, ISOCYANIC ACID, (alpha,alpha,alpha-TRIFLUORO-o-TOLYL) ESTER, 2-Trifluoromethylphenylaisocyanate, DTXSID10177393, Isocyanic acid, .alpha.,.alpha.,.alpha.-trifluoro-o-tolyl ester, .alpha.,.alpha.,.alpha.-Trifluoro-o-tolyl isocyanate, DTXCID3099884, Isocyanic acid, alpha,alpha,alpha-trifluoro-o-tolyl ester, gzwgtvzrrfpvas-uhfffaoysa-n, inchi=1/c8h4f3no/c9-8(10,11)6-3-1-2-4-7(6)12-5-13/h1-4, 2285-12-3, Benzene, 1-isocyanato-2-(trifluoromethyl)-, 2-(TRIFLUOROMETHyl)phenylisoCYANATE, o-Trifluoromethylphenylisocyanate, 2-(trifluoromethyl)benzenisocyanate, MFCD00002008, Isocyanatobenzotrifluoride, UNII-UWK587J8BW, trifluoro-o-tolyl isocyanate, SCHEMBL75112, trifluoromethyl-phenylisocyanate, 2-trifluoromethylphenylisocyanate, SCHEMBL28492079, 2-Trifluoromethylphenyl isocyanate, 2-trifluoromethyl phenyl isocyanate, a,a,a-Trifluoro-o-tolyl isocyanate, 1-isocyanato-2-trifluoromethylbenzene, GEO-02396, SBB064761, STL185625, 1-isocyanato-2-trifluoromethyl-benzene, AKOS000195679, PS-10277, 1-Isocyanato-2-(trifluoromethyl)benzene #, 2-(Trifluoromethyl)phenyl isocyanate, 97%, DB-019569, DB-296963, I0412, NS00048561, ST50825265, alpha,alpha,alpha,-trifluoro-o-tolylisocyanate, EN300-53734, D91143, Isocyanic Acid 2-(Trifluoromethyl)phenyl Ester, I+/-,I+/-,I+/–trifluoro-o-tolyl isocyanate, F2160-0018, 2-Isocyanatobenzotrifluoride;alpha,alpha,alpha-Ttrifluoro-o-tolyl isocyanate

Application

2-(Trifluoromethyl)phenyl isocyanate serves as a key intermediate in the synthesis of fluorinated ureas and carbamates for pharmaceutical applications. The compound is particularly valuable in creating bioactive molecules where the trifluoromethyl group enhances metabolic stability and lipophilicity. Researchers utilize this isocyanate in the development of enzyme inhibitors and receptor modulators in medicinal chemistry programs. It also finds application in materials science for modifying polymer backbones to introduce fluorinated aromatic moieties.

Safety and Hazards

GHS Hazard Statements

• H226 (54.9%): Flammable liquid and vapor [Warning Flammable liquids]
• H315 (54.9%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (54.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (52.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501

Hazard Classes and Categories

• Flam. Liq. 3 (54.9%)
• Skin Irrit. 2 (54.9%)
• Eye Irrit. 2 (54.9%)
• STOT SE 3 (52.4%)

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