Description

1-Isocyanato-3-(trifluoromethoxy)benzene (CAS No. 55225-86-0) is a high-purity aromatic isocyanate compound with the molecular formula C₈H₄F₃NO₂. This specialized chemical features a reactive isocyanate group (-NCO) and a trifluoromethoxy (-OCF₃) substituent on the benzene ring, offering unique electronic and steric properties for advanced synthetic applications. It is supplied as a clear to pale-yellow liquid with stringent quality control to ensure consistency in reactivity and performance. Ideal for use in pharmaceuticals, agrochemicals, and materials science, this compound serves as a versatile building block for ureas, carbamates, and polyurethane derivatives. Store under inert conditions to prevent moisture-induced degradation. Handle with appropriate PPE due to potential sensitization hazards.

Properties

• CAS Number: 55225-86-0
• Complexity: 235
• IUPAC Name: 1-isocyanato-3-(trifluoromethoxy)benzene
• InChI: InChI=1S/C8H4F3NO2/c9-8(10,11)14-7-3-1-2-6(4-7)12-5-13/h1-4H
• InChI Key: OKJYBJOTWLVTAO-UHFFFAOYSA-N
• Exact Mass: 203.01941286
• Molecular Formula: C8H4F3NO2
• Molecular Weight: 203.12
• SMILES: C1=CC(=CC(=C1)OC(F)(F)F)N=C=O
• Topological: 38.7
• Monoisotopic Mass: 203.01941286
• Synonyms: 55225-86-0, 1-isocyanato-3-(trifluoromethoxy)benzene, 841-701-9, 3-(Trifluoromethoxy)phenyl isocyanate, 3-(Trifluoromethoxy)phenylisocyanate, MFCD16877177, SCHEMBL1089262, 3-trifluoromethoxyphenyl isocyanate, FCA22586, AKOS012411059, 1-isocyanato-3-trifluoromethoxy-benzene, DB-293794, Benzene, 1-isocyanato-3-(trifluoromethoxy)-, EN300-146899

Application

1-Isocyanato-3-(trifluoromethoxy)benzene is widely employed as a key intermediate in the synthesis of fluorinated polyurethanes and specialty polymers, where its trifluoromethoxy group enhances chemical resistance and thermal stability. In pharmaceutical research, it is utilized to introduce fluorinated motifs into drug candidates, improving metabolic stability and bioavailability. The compound also finds use in agrochemical production for constructing active ingredients with tailored hydrophobicity and pest-targeting efficacy.

Safety and Hazards

GHS Hazard Statements

• H227 (100%): Combustible liquid [Warning Flammable liquids]
• H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
• H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
• H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H334 (100%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]
• H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P210, P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P342+P316, P362+P364, P370+P378, P403, P403+P233, P405, and P501

Hazard Classes and Categories

• Flam. Liq. 4 (100%)
• Acute Tox. 4 (100%)
• Acute Tox. 4 (100%)
• Skin Irrit. 2 (100%)
• Eye Dam. 1 (100%)
• Acute Tox. 4 (100%)
• Resp. Sens. 1 (100%)
• STOT SE 3 (100%)

If you are interested or have any questions, please contact us at support@atomfair.com

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