Description

3-(Trifluoromethyl)phenyl isocyanate (CAS No. 329-01-1) is a high-purity aromatic isocyanate compound with the molecular formula C₈H₄F₃NO. This specialized chemical features a reactive isocyanate group (-NCO) attached to a benzene ring substituted with a trifluoromethyl (-CF₃) group at the meta position, offering unique electronic and steric properties. It is a clear to pale yellow liquid with a pungent odor, typically stored under inert conditions to prevent moisture-induced degradation. With a molecular weight of 187.12 g/mol, it is widely utilized in organic synthesis, particularly in the preparation of ureas, carbamates, and other isocyanate-derived scaffolds. Ideal for pharmaceutical intermediates, agrochemical research, and advanced material science, this compound is supplied with comprehensive analytical data (GC/HPLC, NMR) to ensure batch-to-batch consistency. Handle with strict precautions due to its moisture sensitivity and potential respiratory irritancy.

Properties

• CAS Number: 329-01-1
• Complexity: 220
• IUPAC Name: 1-isocyanato-3-(trifluoromethyl)benzene
• InChI: InChI=1S/C8H4F3NO/c9-8(10,11)6-2-1-3-7(4-6)12-5-13/h1-4H
• InChI Key: SXJYSIBLFGQAND-UHFFFAOYSA-N
• Exact Mass: 187.02449824
• Molecular Formula: C8H4F3NO
• Molecular Weight: 187.12
• SMILES: C1=CC(=CC(=C1)N=C=O)C(F)(F)F
• Topological: 29.4
• Monoisotopic Mass: 187.02449824
• Physical Description: Isocyanobenzotrifluoride appears as a light colored liquid. May severely irritate skin, eyes and mucous membranes. Toxic by ingestion, inhalation and skin absorption.
• Synonyms: 3-(Trifluoromethyl)phenyl isocyanate, 1-Isocyanato-3-(trifluoromethyl)benzene, Benzene, 1-isocyanato-3-(trifluoromethyl)-, 3-TRIFLUOROMETHYLPHENYL ISOCYANATE, alpha,alpha,alpha-Trifluoro-m-tolyl isocyanate, QPS7LLZ6XM, UNII-QPS7LLZ6XM, m-(Trifluoromethyl)phenyl isocyanate, EINECS 206-341-3, alpha,alpha,alpha-Trifluoro-3-tolyl isocyanate, BRN 0744880, DTXSID0027143, 1-isocyanato-3-trifluoromethylbenzene, (alpha,alpha,alpha-Trifluoro-m-tolyl) isocyanate, ISOCYANIC ACID, (m-TRIFLUOROMETHYLPHENYL) ESTER, DTXCID307143, Isocyanic acid, .alpha.,.alpha.,.alpha.-trifluoro-m-tolyl ester, EC 206-341-3, 4-12-00-01848 (Beilstein Handbook Reference), .alpha.,.alpha.,.alpha.-Trifluoro-3-tolyl isocyanate, .alpha.,.alpha.,.alpha.-Trifluoro-m-tolyl isocyanate, Isocyanic acid, alpha,alpha,alpha-trifluoro-m-tolyl ester, Isocyanic acid m-trifluoromethylphenyl ester, 1-(TRIFLUOROMETHYL)-3-(ISOCYANATO)BENZENE, .alpha.,.alpha.,.alpha.-Trifluoro-meta-tolylisocyanate, alpha,alpha,alpha-Trifluoro-meta-tolylisocyanate, sxjysiblfgqand-uhfffaoysa-n, 329-01-1, a,a,a-Trifluoro-m-tolyl isocyanate, a.a.a-Trifluoro-m-tolyl isocyanate, 3-trifluoromethyl phenyl isocyanate, MFCD00002020, Isocyanobenzotrifluoride, 3-(trifluoromethyl)benzenisocyanate, 3-(Trifluoromethyl)phenylisocyanate, 3-trifluoromethylphenylisocyanate, Isocyanic Acid 3-(Trifluoromethyl)phenyl Ester, trifluoro-m-tolyl isocyanate, SCHEMBL58454, 3-trifluormethylphenylisocyanat, m-trifluoromethylphenylisocyanate, SCHEMBL7874430, 3-trifluoromethyl-phenylisocyanat, CHEMBL1240831, m-trifluoromethylphenyl isocyanate, 3-trifluoromethyl-phenylisocyanate, 3-trifluoromethylphenyl-isocyanate, m-trifluoromethyl phenyl isocyanate, 3-trifluoromethyl-phenyl isocyanate, 3-trifluoromethyl-phenyl-isocyanate, ALBB-007532, BCP28999, 3-(trifluoromethyl)-phenylisocyanate, Tox21_200679, GEO-02397, SBB058899, STK504601, 3-(Trifluoromethyl) phenyl isocyanate, 3-(trifluoromethyl)-phenyl isocyanate, (meta-trifluoromethyl-phenyl)isocyanate, 1-isocyanato-3-trifluoromethyl benzene, 1-isocyanato-3-trifluoromethyl-benzene, AKOS000119410, 1-(trifluoromethyl)-3-isocyanatobenzene, NCGC00248794-01, NCGC00258233-01, 1-isocyanato-3-(trifluoromethyl)-benzene, BP-12955, CAS-329-01-1, 1-Isocyanato-3-(trifluoromethyl)benzene #, 3-(Trifluoromethyl)phenyl isocyanate, 97%, DB-048295, alpha,alpha,alpha-trifluoro-m-tolyl isocynate, alpha,alpha,alpha-trifluoro-m-tolylisocyanate, alpha,alpha,alpha-trifluro-m-tolyl isocyanate, I0340, NS00009582, ST50825267, alpha,alpha,alpha trifluoro-m-tolyl isocyanate, alpha,alpha,alpha,-trifluoro-m-tolylisocyanate, alpha,alpha,alpha-trifluoro-m-tolyl-isocyanate, EN300-20249, alpha, alpha, alpha-trifluoro-m-tolylisocyanate, A821509, Q27287440, F1945-0012, m-(Trifluoromethyl)phenyl isocyanate pound>>1-isocyanato-3-(trifluoromethyl)-benzen pound>>a,a,a-Trifluoro-m-tolyl isocyanate

Application

3-(Trifluoromethyl)phenyl isocyanate serves as a versatile building block in medicinal chemistry for synthesizing trifluoromethyl-substituted urea and carbamate derivatives, which are key motifs in drug discovery. It is employed in the development of enzyme inhibitors and receptor modulators due to the electron-withdrawing effect of the -CF₃ group. In material science, it is used to modify polymers and coatings, enhancing thermal and chemical resistance. The compound also finds niche applications in covalent protein labeling and as a crosslinking agent for specialty adhesives.

Safety and Hazards

GHS Hazard Statements

• H226 (94.1%): Flammable liquid and vapor [Warning Flammable liquids]
• H302 (94.1%): Harmful if swallowed [Warning Acute toxicity, oral]
• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H317 (86.3%): May cause an allergic skin reaction [Warning Sensitization, Skin]
• H319 (13.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H330 (96.1%): Fatal if inhaled [Danger Acute toxicity, inhalation]
• H334 (92.2%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]
• H335 (98%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P370+P378, P403, P403+P233, P403+P235, P405, and P501

Hazard Classes and Categories

• Flam. Liq. 3 (94.1%)
• Acute Tox. 4 (94.1%)
• Skin Irrit. 2 (100%)
• Skin Sens. 1A (86.3%)
• Eye Irrit. 2 (13.7%)
• Acute Tox. 1 (96.1%)
• Resp. Sens. 1 (92.2%)
• STOT SE 3 (98%)

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