3,5-Dimethylisoxazole-4-carbonyl chloride 3,5-dimethyl-1,2-oxazole-4-carbonyl chloride 3,5-dimethylisoxasole-4-carbonyl chloride 3,5-dimethylisoxazole-4-carbonylchloride 31301-45-8 CAS 31301-45-8
| CAS No. | 31301-45-8 |
| Molecular Formula | C6H6ClNO2 |
| Molecular Weight | 159.57 g/mol |
| Category | Pharmaceutical Standards / API Standards |
| Availability | In Stock |
Chemical Structure
Description
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.
3,5-Dimethylisoxazole-4-carbonyl chloride 3,5-dimethyl-1,2-oxazole-4-carbonyl chloride 3,5-dimethylisoxasole-4-carbonyl chloride 3,5-dimethylisoxazole-4-carbonylchloride 31301-45-8 (CAS 31301-45-8), molecular formula C6H6ClNO2 and molecular weight 159.57 g/mol, is a CATO reference standard with documented purity and traceability.
Based on its molecular formula C6H6ClNO2, 3,5-Dimethylisoxazole-4-carbonyl chloride 3,5-dimethyl-1,2-oxazole-4-carbonyl chloride 3,5-dimethylisoxasole-4-carbonyl chloride 3,5-dimethylisoxazole-4-carbonylchloride 31301-45-8 contains an amide group, a carboxylic acid group, a hydroxyl group, an ether linkage, chlorine substitution, an aromatic ring system; these features give the compound characteristic absorption bands in UV spectroscopy. The molecular weight of 159.57 g/mol is directly relevant to the identification of the molecular ion in mass spectrometry. 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 | C6H6ClNO2 |
| Molecular Weight | 159.57 g/mol |
| Appearance | Off-white to pale yellow crystalline powder. (slight halide-like odor, faint amine-like odor) |
| 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.) | 1965 |
| Halogen Content | Cl-containing |
| Nitrogen Atoms | 1 |
Related Dimethylisoxazole Standards
- 3,5-Dimethylisoxazole-4-sulfinic acid (CAS 787513-23-9)
- Methyl 3,4-dimethylisoxazole-5-carboxylate (CAS 1355180-31-2)
- Methyl 4,5-dimethylisoxazole-3-carboxylate (CAS 160850-61-3)
- 3,5-Dimethylisoxazole-4-carbohydrazide (CAS 412313-52-1)
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- Ethyl 4,5-dimethylisoxazole-3-carboxylate (CAS 160850-62-4)
- Ethyl 3,5-dimethylisoxazole-4-carboxylate (CAS 17147-42-1)
Recommended Standards
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