Description

2-(Trifluoromethoxy)phenyl Isocyanate (CAS No. 182500-26-1) is a high-purity aromatic isocyanate compound with the molecular formula C₈H₄F₃NO₂. This specialized chemical is widely used in organic synthesis, particularly in the preparation of ureas, carbamates, and other isocyanate-derived intermediates. Its unique trifluoromethoxy (-OCF₃) substituent enhances reactivity and offers distinct electronic properties, making it valuable for pharmaceutical, agrochemical, and materials science research. The compound is supplied as a clear to pale yellow liquid with a characteristic isocyanate odor and should be stored under inert conditions to prevent moisture-induced degradation. Suitable for use in controlled environments by trained professionals.

Properties

• CAS Number: 182500-26-1
• Complexity: 235
• IUPAC Name: 1-isocyanato-2-(trifluoromethoxy)benzene
• InChI: InChI=1S/C8H4F3NO2/c9-8(10,11)14-7-4-2-1-3-6(7)12-5-13/h1-4H
• InChI Key: CTMGYQHKKIEXKF-UHFFFAOYSA-N
• Exact Mass: 203.01941286
• Molecular Formula: C8H4F3NO2
• Molecular Weight: 203.12
• SMILES: C1=CC=C(C(=C1)N=C=O)OC(F)(F)F
• Topological: 38.7
• Monoisotopic Mass: 203.01941286
• Synonyms: 2-(Trifluoromethoxy)phenyl isocyanate, 182500-26-1, DTXSID80346034, DTXCID70297107, 624-253-7, ctmgyqhkkiexkf-uhfffaoysa-n, 1-Isocyanato-2-(trifluoromethoxy)benzene, Benzene, 1-isocyanato-2-(trifluoromethoxy)-, 2-trifluoromethoxyphenylisocyanate, MFCD00134160, 2-(trifluoromethoxy)benzenisocyanate, 2-trifluoromethoxyphenyl isocyanate, SCHEMBL12069, trifluoromethoxyphenyl isocyanate, trifluoromethoxy-phenyl isocyanate, 2-trifluoromethoxy phenyl isocyanate, SBB006669, AKOS009157737, AC-26148, PS-10272, SY002055, 1-Isocyanato-2-(trifluoromethoxy)benzene #, DB-019552, 2-(Trifluoromethoxy)phenyl isocyanate, 95%, ST50825502, T2913, A21664, EN300-147121, T71974, Isocyanic Acid 2-(Trifluoromethoxy)phenyl Ester, 1-Isocyanato-2-trifluoromethoxy-benzene;O-Trifluoromethoxyphenylisocyanate

Application

2-(Trifluoromethoxy)phenyl Isocyanate is primarily employed as a key building block in the synthesis of biologically active compounds, including potential pharmaceuticals and agrochemicals. Its reactivity with amines and alcohols enables the creation of ureas and carbamates with tailored properties. Researchers also utilize it in polymer chemistry to modify surface functionalities or create specialty polyurethanes. The trifluoromethoxy group’s electron-withdrawing nature makes it particularly useful in designing compounds with enhanced metabolic stability.

Safety and Hazards

GHS Hazard Statements

• H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
• H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H318 (97.5%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
• H335 (100%): 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, P270, P271, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501

Hazard Classes and Categories

• Flam. Liq. 3 (100%)
• Acute Tox. 3 (100%)
• Skin Irrit. 2 (100%)
• Eye Dam. 1 (97.5%)
• STOT SE 3 (100%)

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