5-(2-Chloro-6-fluorophenyl)-4-(1H-1,2,4-triazol-1-yl)cyclohexane-1,3-dione CAS 439121-24-1
| CAS No. | 439121-24-1 |
| Molecular Formula | C14H11ClFN3O2 |
| Molecular Weight | 307.71 g/mol |
| Category | Pharmaceutical Standards / API Standards |
| Availability | In Stock |
Chemical Structure
Description
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.
5-(2-Chloro-6-fluorophenyl)-4-(1H-1,2,4-triazol-1-yl)cyclohexane-1,3-dione (CAS 439121-24-1), molecular formula C14H11ClFN3O2 and molecular weight 307.71 g/mol, is a CATO reference standard with documented purity and traceability.
The molecular framework of 5-(2-Chloro-6-fluorophenyl)-4-(1H-1,2,4-triazol-1-yl)cyclohexane-1,3-dione (C14H11ClFN3O2) is characterized by a nitrogen-containing heterocyclic scaffold, an amide group, a hydroxyl group, an ether linkage, fluorine/chlorine substitution. In reversed-phase chromatography, its retention is governed primarily by the protonation state of its nitrogen-containing groups, which provides a practical basis for HPLC-UV/DAD or LC-MS method development. Nitrogen-containing functional groups confer excellent ionization efficiency in positive-ion electrospray (ESI) mode, making the compound well suited to LC-MS/MS analysis.
Recommended for analytical method development and validation; each product is supplied with a full Certificate of Analysis (COA) ensuring ISO 17034 metrological traceability.
Physical & Chemical Properties
| Molecular Formula | C14H11ClFN3O2 |
| Molecular Weight | 307.71 g/mol |
| Appearance | Pale yellow to yellow crystalline powder. (slight halide-like odor, low volatility) |
| Purity | 97%+ |
| Storage | Store at 2-8°C, protect from light, keep sealed and dry |
| Solubility (reference) | Soluble in DMSO, DMF, methanol |
| Stability | May oxidize slowly on prolonged air exposure; Light-sensitive; avoid direct strong light; Hygroscopic; reseal immediately after opening; Contains ester bond; hydrolyzes under strong alkaline conditions |
| Degree of Unsaturation (DBE) | 10.0 |
| UV Absorption | UV-absorbing |
| Structural Features | Aromatic ring present |
| CAS Registry Year (est.) | 2025 |
| Halogen Content | F/Cl-containing |
| Nitrogen Atoms | 3 |
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