6-Chloro-4-[(2,2,3,3-d4-cyclopropylethynyl)trifluoromethylhydroxymethyl]-3H-benzoxazol-2-one CAS 1189694-49-2
| CAS No. | 1189694-49-2 |
| Molecular Formula | C14H9ClF3NO3 |
| Molecular Weight | 331.67 g/mol |
| Category | Pharmaceutical Standards / API Standards |
| Availability | In Stock |
Chemical Structure
Description
Recommended for analytical method development and validation; each product is supplied with a full Certificate of Analysis (COA) ensuring ISO 17034 metrological traceability.
CATO supplies 6-Chloro-4-[(2,2,3,3-d4-cyclopropylethynyl)trifluoromethylhydroxymethyl]-3H-benzoxazol-2-one (CAS 1189694-49-2), a certified reference material (molecular formula C14H9ClF3NO3, MW 331.67 g/mol) for analytical method development and quality control.
Structurally, 6-Chloro-4-[(2,2,3,3-d4-cyclopropylethynyl)trifluoromethylhydroxymethyl]-3H-benzoxazol-2-one (C14H9ClF3NO3) contains a nitrogen-containing heterocyclic scaffold, an amide group, a hydroxyl group, an ether linkage, fluorine/chlorine substitution. The molecule exhibits a degree of unsaturation (DBE) of 9.0, corresponding to approximately 9 ring(s) or double-bond equivalent(s). With a molecular weight of 331.67 g/mol, it falls into the moderately-high-molecular-weight range. Nitrogen-containing functional groups confer excellent ionization efficiency in positive-ion electrospray (ESI) mode, making the compound well suited to LC-MS/MS analysis.
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.
Physical & Chemical Properties
| Molecular Formula | C14H9ClF3NO3 |
| Molecular Weight | 331.67 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 chloroform, dichloromethane, ethyl acetate, DMSO |
| 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) | 9.0 |
| UV Absorption | UV-absorbing |
| Structural Features | Aromatic ring present |
| CAS Registry Year (est.) | 1989 |
| Halogen Content | F/Cl-containing |
| Nitrogen Atoms | 1 |
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