Description

4-(Trifluoromethyl)phenyl isothiocyanate (CAS No. 1645-65-4) is a high-purity organic compound with the molecular formula C₈H₄F₃NS, widely utilized in pharmaceutical, agrochemical, and materials science research. This specialized reagent features a reactive isothiocyanate (-N=C=S) group attached to a trifluoromethyl-substituted phenyl ring, making it an excellent building block for the synthesis of thiourea derivatives, heterocyclic compounds, and advanced functional materials. With a purity of ≥97%, our product is rigorously tested via GC, NMR, and HPLC to ensure consistency and reliability for demanding applications. The trifluoromethyl group enhances lipophilicity and metabolic stability, making this compound particularly valuable in medicinal chemistry and drug discovery. Packaged under inert gas to prevent degradation, it is supplied in amber glass vials to ensure long-term stability.

Properties

• CAS Number: 1645-65-4
• Complexity: 212
• IUPAC Name: 1-isothiocyanato-4-(trifluoromethyl)benzene
• InChI: InChI=1S/C8H4F3NS/c9-8(10,11)6-1-3-7(4-2-6)12-5-13/h1-4H
• InChI Key: DQEVDFQAYLIBRD-UHFFFAOYSA-N
• Exact Mass: 203.00165479
• Molecular Formula: C8H4F3NS
• Molecular Weight: 203.19
• SMILES: C1=CC(=CC=C1C(F)(F)F)N=C=S
• Topological: 44.5
• Monoisotopic Mass: 203.00165479
• Synonyms: 4-(Trifluoromethyl)phenyl isothiocyanate, 1645-65-4, DTXSID30167771, DTXCID9090262, 627-484-1, 1-isothiocyanato-4-(trifluoromethyl)benzene, benzene, 1-isothiocyanato-4-(trifluoromethyl)-, 4-(trifluoromethyl)phenylisothiocyanate, p-Trifluoromethylphenylisothiocyanate, MFCD00039645, 4-trifluoromethylphenyl isothiocyanate, 1-isothiocyanato-4-trifluoromethyl-benzene, 4-(trifluoromethyl)benzenisothiocyanate, alpha,alpha,alpha-Trifluoro-p-tolyl Isothiocyanate, Isothiocyanic Acid 4-(Trifluoromethyl)phenyl Ester, 4-trifluoromethylphenylisothiocyanate, SCHEMBL456863, BCP20903, BBL010006, SBB064331, STK801394, 4-trifluoromethyl-phenyl isothiocyanate, AKOS000212554, AC-9802, p-(Trifluoromethyl)phenyl isothiocyanate, AS-14985, SY012587, DB-043594, 1-isothiocyanato-4-(trifluoromethyl)-benzene, ST50825504, T2461, EN300-51550, 4-(Trifluoromethyl)phenyl isothiocyanate, 97%, Benzene, 1-?isothiocyanato-?4-?(trifluoromethyl)?-, F0001-0600, InChI=1/C8H4F3NS/c9-8(10,11)6-1-3-7(4-2-6)12-5-13/h1-4, 1-Isothiocyanato-4-(trifluoromethyl)benzene;alpha,alpha,alpha-Trifluoro-p-tolyl isothiocyanate

4-(Trifluoromethyl)phenyl isothiocyanate is primarily used as a key intermediate in the synthesis of bioactive molecules, including kinase inhibitors and antimicrobial agents. Its isothiocyanate group enables efficient conjugation with amines to form thioureas, which are pivotal in drug design and proteomics research. The compound is also employed in materials science for modifying surfaces or polymers to introduce fluorinated aromatic motifs. Researchers leverage its trifluoromethyl group to enhance compound bioavailability in pharmaceutical development.

Safety and Hazards

GHS Hazard Statements

• H302 (12.5%): Harmful if swallowed [Warning Acute toxicity, oral]
• H312 (12.5%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H314 (97.9%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
• H332 (12.5%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H334 (85.4%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]

Precautionary Statements

• P233, P260, P261, P264, P270, P271, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P342+P316, P362+P364, P363, P403, P405, and P501

Hazard Classes and Categories

• Acute Tox. 4 (12.5%)
• Acute Tox. 4 (12.5%)
• Skin Corr. 1B (97.9%)
• Acute Tox. 4 (12.5%)
• Resp. Sens. 1 (85.4%)

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