Description

2(1H)-Pyridinethione, 5-(trifluoromethyl)- (CAS No. 76041-72-0) is a high-purity heterocyclic compound with the molecular formula C₆H₄F₃NS. This specialized chemical features a pyridine core substituted with a trifluoromethyl group at the 5-position and a thione functional group at the 2-position, making it a valuable intermediate in organic synthesis and pharmaceutical research. Its unique structure imparts distinct reactivity, particularly in nucleophilic and electrophilic substitution reactions. The compound is supplied as a crystalline solid with ≥95% purity (HPLC), ensuring consistency for research applications. Proper storage at 2-8°C under inert atmosphere is recommended to maintain stability. Suitable for use in medicinal chemistry, agrochemical development, and material science research.

Properties

• CAS Number: 76041-72-0
• Complexity: 239
• IUPAC Name: 5-(trifluoromethyl)-1H-pyridine-2-thione
• InChI: InChI=1S/C6H4F3NS/c7-6(8,9)4-1-2-5(11)10-3-4/h1-3H,(H,10,11)
• InChI Key: YFSCXLSUZZXNHW-UHFFFAOYSA-N
• Exact Mass: 179.00165479
• Molecular Formula: C6H4F3NS
• Molecular Weight: 179.17
• SMILES: C1=CC(=S)NC=C1C(F)(F)F
• Topological: 44.1
• Monoisotopic Mass: 179.00165479
• Synonyms: 76041-72-0, 2-Mercapto-5-(trifluoromethyl)pyridine, 2(1H)-Pyridinethione, 5-(trifluoromethyl)-, 5-(Trifluoromethyl)-2(1H)-pyridinethione, DTXSID60226946, DTXCID90149437, 626-726-3, 5-(Trifluoromethyl)pyridine-2(1H)-thione, 5-(trifluoromethyl)pyridine-2-thiol, 2-mercapto-5-trifluoromethylpyridine, 5-(trifluoromethyl)-1H-pyridine-2-thione, 5-TRIFLUOROMETHYL-2-THIO-PYRIDONE, MFCD00128893, 5-trifluoromethyl-pyridine-2-thiol, 5-(Trifluoromethyl)-2-pyridinethiol, C6H4F3NS, 5-(Trifluoromethyl)-2-mercaptopyridine, SCHEMBL596858, SCHEMBL2704950, SCHEMBL3602004, YFSCXLSUZZXNHW-UHFFFAOYSA-O, 5-trifluoromethylpyridine-2-thione, HMS1751I21, 2-Thio-5-(trifluoromethyl)pyridine, 5-(trifluoromethyl)-2-thiopyridine, BBL100649, SBB062700, STL554443, AKOS000122972, AKOS016008681, AB03617, CS-W017281, FS-1129, NCGC00323286-01, NCGC00323286-03, AC-24901, 5-(Trifluoromethyl)pyridine-2-thiol, 97%, DB-003984, M2299, ST51041535, EN300-12420, H10801, AB01107795-03, 5-(trifluoromethyl)-1,2-dihydropyridine-2-thione, AF-399/32351060, Z57114627

Application

This compound serves as a key building block in the synthesis of pharmaceuticals, particularly for the development of antiviral and antibacterial agents. Researchers utilize it in the preparation of metal complexes for catalytic applications. The trifluoromethyl group enhances lipophilicity, making it valuable in drug design for improved bioavailability. It also finds use in the development of specialty chemicals for agricultural applications.

Safety and Hazards

GHS Hazard Statements

• H315 (97.7%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (97.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (95.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

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

Hazard Classes and Categories

• Skin Irrit. 2 (97.7%)
• Eye Irrit. 2 (97.7%)
• STOT SE 3 (95.3%)

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