Description

1-Chloro-4-isocyanato-2-(trifluoromethyl)benzene (CAS No. 327-78-6) is a high-purity aromatic isocyanate compound with the molecular formula C₈H₃ClF₃NO. This specialized chemical features a reactive isocyanate group (-NCO) and a chloro-trifluoromethyl substitution pattern, making it a valuable intermediate in organic synthesis and material science. Its unique structure offers excellent reactivity for nucleophilic addition reactions, enabling the formation of ureas, carbamates, and other derivatives. Suitable for use in controlled environments, this compound is ideal for researchers developing advanced polymers, agrochemicals, or pharmaceutical intermediates. Packaged under inert conditions to ensure stability, it is supplied with comprehensive analytical data (GC/MS, NMR) for quality assurance.

Properties

• CAS Number: 327-78-6
• Complexity: 249
• IUPAC Name: 1-chloro-4-isocyanato-2-(trifluoromethyl)benzene
• InChI: InChI=1S/C8H3ClF3NO/c9-7-2-1-5(13-4-14)3-6(7)8(10,11)12/h1-3H
• InChI Key: NBJZEUQTGLSUOB-UHFFFAOYSA-N
• Exact Mass: 220.9855259
• Molecular Formula: C8H3ClF3NO
• Molecular Weight: 221.56
• SMILES: C1=CC(=C(C=C1N=C=O)C(F)(F)F)Cl
• Topological: 29.4
• Monoisotopic Mass: 220.9855259
• Synonyms: 4-Chloro-3-(trifluoromethyl)phenyl isocyanate, 327-78-6, 1-chloro-4-isocyanato-2-(trifluoromethyl)benzene, BENZENE, 1-CHLORO-4-ISOCYANATO-2-(TRIFLUOROMETHYL)-, 1-chloro-4-isocyanato-2-(trifluoromethyl) benzene, 6TE36JKP7L, DTXSID70369818, EC 608-783-6, DTXCID80320854, 455-070-9, 608-783-6, 4-Chloro-3-(trifluoromethyl)phenylisocyanate, MFCD00013874, 4-CHLORO-3-TRIFLUOROMETHYLPHENYL ISOCYANATE, 4-chloro-3-(trifluoromethyl)benzenisocyanate, 1-Chloro-4-isocyanato-2-(trifluoromethyl)benzene; Isocyanic Acid 4-Chloro-a,a,a-trifluoro-m-tolyl Ester; 1-Chloro-4-isocyanato-2-(trifluoromethyl)benzene; 3-Trifluoromethyl-4-chlorophenyl Isocyanate; 4-Chloro-1-isocyanato-3-trifluoromethylbenzene; 4-Chloro-a,a,a-trifluoro-m-tolyl Isocyanate, SCHEMBL58303, NPHZAFBVBAUSEN-UHFFFAOYSA-N, ALBB-007573, BCP02638, CS-M2757, GEO-00821, SBB048895, STK504633, AKOS005063704, FC03027, 4-chloro-3-trifluoromethyphenylisocyanate, 3-trifluoromethyl-4-chlorophenylisocyanate, 4-chloro-3-trifluoromethylphenylisocyanate, 4chloro-3-trifluoromethylphenyl isocyanate, AS-18998, BP-12634, SY013445, 3-trifluoromethyl- 4-chlorophenylisocyanate, 3-trifluoromethyl-4-chloro-phenylisocyanate, 3-trifluoromethyl-4-chlorophenyl isocyanate, 3-trifluoromethyl-4-chlorophenyl-isocyanate, 4-chloro-3-(trifloromethyl)phenyl isocynate, 4-chloro-3-trifluoromethyl-phenylisocyanate, 4-chloro-3-trifluoromethylphenyl-isocyanate, 4-choro-3-trifluoromethyl-phenyl isocyanate, 4-chloro-3-(trifluoromethyl)phenyl isocynate, 4-chloro-3-trifluoromethyl-phenyl isocyanate, 4-Chloro-a,a,a-trifluoro-m-tolyl isocyanate, 4chloro-3-(trifluoromethyl)phenyl isocyanate, C2778, NS00009469, ST50825723, 4-Chloro-3-(trifluoromethyl)-phenylisocyanate, 4-chloro-3-(trifluoromethyl)isocyanatobenzene, 4-chloro-3-(trifluoromethyl)phenyli socyanate, EN300-21669, 4-chloro-3-(trifluoromethyl)-phenyl isocyanate, 1-Chloro-4-isocyanato-2-trifluoromethyl-benzene, 1-chloro-4-isocyanato-2-(trifluoromethyl)-benzene, A821408, 1-chloranyl-4-isocyanato-2-(trifluoromethyl)benzene, 4-Chloro-3-(trifluoromethyl)phenyl isocyanate, 98%, Isocyanic Acid 4-Chloro-3-(trifluoromethyl)phenyl Ester, 1-Chloro-4-isocyanato-2-(trifluoromethyl)benzene;2-Chloro-5-isocyanatobenzotrifluoride;4-Chloro-alpha,alpha,alpha-trifluoro-m-tolyl isocyanate

Application

1-Chloro-4-isocyanato-2-(trifluoromethyl)benzene is widely used as a key building block in the synthesis of polyurethanes, coatings, and adhesives with enhanced chemical resistance. Its trifluoromethyl group imparts hydrophobic and electron-withdrawing properties, making it valuable in agrochemical and pharmaceutical research. The compound is also employed in the development of specialty polymers and crosslinking agents for high-performance materials.

Safety and Hazards

GHS Hazard Statements

• H302 (98%): Harmful if swallowed [Warning Acute toxicity, oral]
• H312 (86%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (94%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H332 (94%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H334 (14%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]
• H335 (96%): 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 (98%)
• Acute Tox. 4 (86%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (94%)
• Acute Tox. 4 (94%)
• Resp. Sens. 1 (14%)
• STOT SE 3 (96%)

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