Description

4-(Trifluoromethyl)phenyl isocyanate (CAS No. 1548-13-6) is a high-purity organic compound with the molecular formula C₈H₄F₃NO, widely used in chemical synthesis and pharmaceutical research. This reagent features a reactive isocyanate group attached to a trifluoromethyl-substituted benzene ring, making it a versatile building block for ureas, carbamates, and other derivatives. Its IUPAC name is 1-isocyanato-4-(trifluoromethyl)benzene, and it is characterized by its clear to pale yellow liquid appearance with a distinct odor. Suitable for laboratory and industrial applications, this compound is rigorously tested for quality and consistency, ensuring optimal performance in demanding synthetic workflows. Store under inert conditions to maintain stability and reactivity.

Properties

• CAS Number: 1548-13-6
• Complexity: 212
• IUPAC Name: 1-isocyanato-4-(trifluoromethyl)benzene
• InChI: InChI=1S/C8H4F3NO/c9-8(10,11)6-1-3-7(4-2-6)12-5-13/h1-4H
• InChI Key: QZTWVDCKDWZCLV-UHFFFAOYSA-N
• Exact Mass: 187.02449824
• Molecular Formula: C8H4F3NO
• Molecular Weight: 187.12
• SMILES: C1=CC(=CC=C1C(F)(F)F)N=C=O
• Topological: 29.4
• Monoisotopic Mass: 187.02449824
• Synonyms: 4-(Trifluoromethyl)phenyl isocyanate, 1548-13-6, 1-isocyanato-4-(trifluoromethyl)benzene, 4-(Trifluoromethyl)phenylisocyanate, alpha,alpha,alpha-Trifluoro-p-tolyl isocyanate, 4-Trifluoromethylphenyl isocyanate, Benzene, 1-isocyanato-4-(trifluoromethyl)-, Trifluoromethylphenyl isocyanate, MFCD00002028, 1-isocyanato-4-trifluoromethyl-benzene, 4-(trifluoromethyl)benzenisocyanate, 4-Isocyanatobenzotrifluoride, p-Trifluoromethylphenylisocyanate, 4-(Trifluoromethyl)penyl isocyanate, EINECS 216-284-6, 4-(trifluoro-methyl)phenyl isocyanate, Isocyanic Acid 4-(Trifluoromethyl)phenyl Ester, trifluoro-p-tolyl isocyanate, para-Isocyanatbenzotrifluorid, SCHEMBL160983, 4-trifloromethylphenylisocyanate, SCHEMBL4038965, SCHEMBL9680067, 4-trifluoromethylphenylisocyanate, p-trifluoromethyl-phenylisocyanate, 4-trifluoromethyl phenylisocyanate, 4-trifluoromethyl-phenylisocyanate, DTXSID20935067, p-trifluoromethyl-phenyl isocyanate, 4-trifluoromethyl phenyl isocyanate, 4-trifluoromethyl-phenyl isocyanate, ALBB-007574, 4-(trifiuoromethyl)phenyl isocyanate, para-Trifluoromethylphenyl isocyanate, 1-isocyanato-4-trifluoromethylbenzene, BBL104424, GEO-02386, SBB048896, STK504634, 1-isocyanato-4-trifluoromethyl benzene, AKOS000183345, AB00188, PS-10278, 4-(Trifluoromethyl)phenyl isocyanate, 99%, DB-043239, alpha,alpha,alpha-trifluoro-p-tolylisocyanate, NS00048956, ST50825266, T2403, EN300-53738, A21660, .alpha.,.alpha.,.alpha.-Trifluoro-p-tolyl isocyanate, F2160-0019, ?,?,?-Trifluoro-p-tolyl isocyanate;p-Trifluoromethylphenylisocyanate

Application

4-(Trifluoromethyl)phenyl isocyanate is commonly employed as a key intermediate in the synthesis of pharmaceuticals, agrochemicals, and specialty polymers. Its reactive isocyanate group enables efficient coupling with amines and alcohols to form ureas and carbamates, respectively. Researchers also utilize it in the development of trifluoromethyl-containing compounds for drug discovery and material science applications.

Safety and Hazards

GHS Hazard Statements

• H302 (48.2%): Harmful if swallowed [Warning Acute toxicity, oral]
• H312 (47%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H315 (55.4%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (55.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H332 (47%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H334 (54.2%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]
• H335 (54.2%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 4 (48.2%)
• Acute Tox. 4 (47%)
• Skin Irrit. 2 (55.4%)
• Eye Irrit. 2 (55.4%)
• Acute Tox. 4 (47%)
• Resp. Sens. 1 (54.2%)
• STOT SE 3 (54.2%)

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