| CAS No. | 862650-04-2 |
| Molecular Formula | C13H13ClFN3OS |
| Molecular Weight | 313.78 g/mol |
| Category | Pharmaceutical Standards / API Standards |
| Availability | In Stock |
The occurrence of 4-Allyl-5-(1-(2-chloro-4-fluorophenoxy)ethyl)-4H-1,2,4-triazole-3-thiol is closely related to a nitrogen-containing heterocyclic scaffold, an amide group, sulfur-containing functionality, a hydroxyl group, an ether linkage, fluorine/chlorine substitution in its molecular formula, which determines its behaviour during synthesis, purification, or degradation.
4-Allyl-5-(1-(2-chloro-4-fluorophenoxy)ethyl)-4H-1,2,4-triazole-3-thiol (CAS 862650-04-2), molecular formula C13H13ClFN3OS and molecular weight 313.78 g/mol, is a CATO reference standard with documented purity and traceability.
Owing to a nitrogen-containing heterocyclic scaffold, an amide group, sulfur-containing functionality, a hydroxyl group, an ether linkage, fluorine/chlorine substitution, 4-Allyl-5-(1-(2-chloro-4-fluorophenoxy)ethyl)-4H-1,2,4-triazole-3-thiol is typically pale yellow to yellow crystalline powder. Its solid-state physicochemical attributes — including a molecular weight of 313.78 g/mol — guide the selection of appropriate sample preparation and analytical techniques. The presence of an aromatic ring or conjugated system gives the compound characteristic absorption bands in the UV-Vis region, making it well suited to UV or diode-array detection (DAD).
This reference standard is suitable for quantitative analysis on major chromatographic platforms including HPLC, GC, LC-MS/MS, and GC-MS, serving as an external calibration standard or a system suitability test reference material.
The assigned purity is verified by mass-balance and quantitative NMR (qNMR) approaches, with the expanded uncertainty reported at a 95% confidence level (k=2). Batch homogeneity and stability are independently assessed for every lot.
| Molecular Formula | C13H13ClFN3OS |
| Molecular Weight | 313.78 g/mol |
| Purity | 97%+ |
| Storage | Store at 2-8°C, protect from light |
| Solubility (reference) | Soluble in DMSO, DMF, methanol |
| Stability | May oxidize slowly on prolonged air exposure; Light-sensitive; avoid direct strong light |
| Degree of Unsaturation (DBE) | 8.0 |
| UV Absorption | UV-absorbing |
| Structural Features | Aromatic ring present |
| CAS Registry Year (est.) | 1987 |
| Halogen Content | F/Cl-containing |
| Nitrogen Atoms | 3 |
| Sulfur Atoms | 1 |