1-(5-(Difluoromethyl)isoxazol-3-yl)ethan-1-one CAS 2138534-69-5
| CAS No. | 2138534-69-5 |
| Molecular Formula | C6H5F2NO2 |
| Molecular Weight | 161.11 g/mol |
| Category | Pharmaceutical Standards / API Standards |
| Availability | In Stock |
Chemical Structure
Description
The occurrence of 1-(5-(Difluoromethyl)isoxazol-3-yl)ethan-1-one is closely related to an amide group, a carboxylic acid group, a hydroxyl group, an ether linkage, fluorine substitution, an aromatic ring system in its molecular formula, which determines its behaviour during synthesis, purification, or degradation.
1-(5-(Difluoromethyl)isoxazol-3-yl)ethan-1-one (CAS 2138534-69-5) is a high-purity analytical reference standard with the molecular formula C6H5F2NO2 and a molecular weight of 161.11 g/mol.
Based on its molecular formula C6H5F2NO2, 1-(5-(Difluoromethyl)isoxazol-3-yl)ethan-1-one contains an amide group, a carboxylic acid group, a hydroxyl group, an ether linkage, fluorine substitution, an aromatic ring system; these features give the compound characteristic absorption bands in UV spectroscopy. The molecular weight of 161.11 g/mol is directly relevant to the identification of the molecular ion in mass spectrometry. Halogen substitution (F/Cl/Br/I) produces a distinctive isotope pattern in mass spectrometry, a valuable aid for qualitative confirmation.
Recommended for analytical method development and validation; each product is supplied with a full Certificate of Analysis (COA) ensuring ISO 17034 metrological traceability.
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 | C6H5F2NO2 |
| Molecular Weight | 161.11 g/mol |
| Appearance | Off-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) | 4.0 |
| UV Absorption | UV-absorbing |
| Structural Features | Aromatic ring present |
| CAS Registry Year (est.) | 1997 |
| Halogen Content | F-containing |
| Nitrogen Atoms | 1 |
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Recommended Standards
- (S)-2-Amino-4-oxopentanedioic acid (CAS 28283-33-2)
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- 2-(Difluoromethoxy)pyridin-4-ol (CAS 205043-09-0)
- Methyl 3-(adamantane-1-carboxamido)thiophene-2-carboxylate (CAS 354544-31-3)
- (R)-N-(3-Methyl-1-(pyrrolidin-1-yl)butan-2-yl)-P,P-diphenylphosphinic amide (CAS 2643943-04-6)
- N,N-Dimethyl-2-((2-methyl-6-phenylpyrimidin-4-yl)oxy)ethanamine (CAS 90185-75-4)
- [1,3]Dioxolo[4,5-g]quinoline-7-carboxylic acid (CAS 26893-31-2)
- Ethyl 2-oxabicyclo[4.1.0]heptane-7-carboxylate (CAS 72229-08-4)
- N-(2-Fluorophenyl)-2-((2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)thio)butanamide (CAS 896797-56-1)
- Ethyl 6,7-dimethoxy-4-oxo-1,4-dihydroquinoline-3-carboxylate (CAS 120372-85-2)
- 2-(2-Methylpyrimidin-5-yl)-2-morpholinoethanamine (CAS 1192570-32-3)
- Peramivir Impurity 12 (CAS 19503-26-5)
- Neuroendocrine Regulatory Peptide-1 (human) (H-6622.1000) (CAS 954420-50-9)
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