Methyl 2-cyano-3,3,3-trifluoropropanoate CAS 97821-47-1
| CAS No. | 97821-47-1 |
| Molecular Formula | C5H4F3NO2 |
| Molecular Weight | 167.09 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 Methyl 2-cyano-3,3,3-trifluoropropanoate (CAS 97821-47-1), a certified reference material (molecular formula C5H4F3NO2, MW 167.09 g/mol) for analytical method development and quality control.
Owing to an amide group, a carboxylic acid group, a hydroxyl group, an ether linkage, fluorine substitution, Methyl 2-cyano-3,3,3-trifluoropropanoate is typically white to pale yellow crystalline powder. Its solid-state physicochemical attributes — including a molecular weight of 167.09 g/mol — guide the selection of appropriate sample preparation and analytical techniques. 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 | C5H4F3NO2 |
| Molecular Weight | 167.09 g/mol |
| Appearance | White to pale yellow crystalline powder. (slight halide-like odor, faint amine-like odor, low volatility) |
| Purity | 97%+ |
| Storage | Store at 2-8°C, protect from light, keep tightly closed to prevent evaporation |
| Solubility (reference) | Soluble in methanol, acetonitrile, DMSO, water (slightly soluble) |
| Stability | May oxidize slowly on prolonged air exposure; Light-sensitive; avoid direct strong light; Contains ester bond; hydrolyzes under strong alkaline conditions |
| Degree of Unsaturation (DBE) | 3.0 |
| UV Absorption | UV-absorbing |
| CAS Registry Year (est.) | 1984 |
| Halogen Content | F-containing |
| Nitrogen Atoms | 1 |
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