Description

4-[(Trifluoromethyl)sulfanyl]benzaldehyde (CAS No. 4021-50-5) is a high-purity organic compound with the molecular formula C₈H₅F₃OS. This benzaldehyde derivative features a trifluoromethylsulfanyl (–SCF₃) functional group at the para position, making it a valuable building block in pharmaceutical, agrochemical, and materials science research. Its unique electronic and steric properties enhance reactivity in nucleophilic additions, condensations, and cross-coupling reactions. With a purity of ≥90%, this product is rigorously tested via GC, NMR, and HPLC to ensure consistency for synthetic applications. Packaged under inert gas to prevent degradation, it is ideal for advanced organic synthesis, fluorinated ligand development, and specialty chemical production.

Properties

• CAS Number: 4021-50-5
• Complexity: 173
• IUPAC Name: 4-(trifluoromethylsulfanyl)benzaldehyde
• InChI: InChI=1S/C8H5F3OS/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-5H
• InChI Key: OPAXHVNZGUGCKW-UHFFFAOYSA-N
• Exact Mass: 206.00132044
• Molecular Formula: C8H5F3OS
• Molecular Weight: 206.19
• SMILES: C1=CC(=CC=C1C=O)SC(F)(F)F
• Topological: 42.4
• Monoisotopic Mass: 206.00132044
• Synonyms: 4-[(trifluoromethyl)sulfanyl]benzaldehyde, 4-((Trifluoromethyl)sulfanyl)benzaldehyde, 670-301-5, 4-(Trifluoromethylthio)benzaldehyde, 4021-50-5, 4-((Trifluoromethyl)thio)benzaldehyde, 4-[(trifluoromethyl)thio]benzaldehyde, 4-(trifluoromethylsulfanyl)benzaldehyde, MFCD00129191, Benzaldehyde, 4-[(trifluoromethyl)thio]-, SCHEMBL833952, SCHEMBL17870969, DTXSID90380681, BBL100532, SBB093623, STL554326, 4-trifluoromethylsulfanyl-benzaldehyde, AKOS005254548, FS-4245, FT64096, 4-(Trifluoromethylthio)benzaldehyde, 90%, SY048969, 4-[(trifluoromethyl)sulphanyl]benzaldehyde, DB-049551, ST50825544, T2405, EN300-23909, Z166646638

This compound serves as a versatile intermediate in the synthesis of trifluoromethylthio-containing pharmaceuticals and agrochemicals. It is particularly useful in Pd-catalyzed cross-coupling reactions to introduce the –SCF₃ moiety into complex molecules. Researchers also employ it in the development of liquid crystals and OLED materials due to its electron-withdrawing properties. Its stability under acidic conditions makes it suitable for multi-step synthetic routes.

Safety and Hazards

GHS Hazard Statements

• H302 (88.6%): Harmful if swallowed [Warning Acute toxicity, oral]
• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (97.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

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

Hazard Classes and Categories

• Acute Tox. 4 (88.6%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2A (100%)
• STOT SE 3 (97.7%)

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