4-cyano-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl benzenesulfonate CAS 956825-56-2
| CAS No. | 956825-56-2 |
| Molecular Formula | C12H8F3N3O3S |
| Molecular Weight | 331.27 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.
4-cyano-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl benzenesulfonate (CAS 956825-56-2) is a high-purity analytical reference standard with the molecular formula C12H8F3N3O3S and a molecular weight of 331.27 g/mol.
Based on its molecular formula C12H8F3N3O3S, 4-cyano-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl benzenesulfonate contains a nitrogen-containing heterocyclic scaffold, an amide group, a sulfone group, a hydroxyl group, an ether linkage, fluorine substitution; these features give the compound characteristic absorption bands in UV spectroscopy. The molecular weight of 331.27 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.
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 | C12H8F3N3O3S |
| Molecular Weight | 331.27 g/mol |
| 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) | 9.0 |
| UV Absorption | UV-absorbing |
| Structural Features | Aromatic ring present |
| CAS Registry Year (est.) | 1987 |
| Halogen Content | F-containing |
| Nitrogen Atoms | 3 |
| Sulfur Atoms | 1 |
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- 4-Cyano-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl 2,6-difluorobenzoate (CAS 956825-59-5)
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Recommended Standards
- 3-Nitro-2-(3-((3,4,4-trifluorobut-3-en-1-yl)thio)-1H-1,2,4-triazol-1-yl)pyridine (CAS 339019-97-5)
- 4-Fluoro-3-[(6-fluoroimidazo[1,2-a]pyridine-3-carbonyl)amino]benzoic acid methyl ester (CAS 2088941-82-4)
- 3-bromo-5-((S)-1-((S)-tert-butylsulfinyl)pyrrolidin-2-yl)pyridine (CAS 2459946-30-4)
- 5-(Diphenylphosphanyl)-2-(trifluoromethyl)pyridine (CAS 2408844-78-8)
- 5-(Difluoromethyl)-3-fluoro-6-(trifluoromethyl)pyridin-2-amine (CAS 1804489-31-3)
- 5-Fluoro-7-methoxy-1,2,3,4-tetrahydroisoquinoline (CAS 2006616-67-5)
- tert-Butyl 2-(4-methoxyphenyl)acetate (CAS 33155-61-2)
- Cefpirome Impurity 47 (CAS CATO-C4X-120747)
- 4-Bromo-9-methyl-9-phenyl-9H-fluorene (CAS 1548450-59-4)
- 2-(Dimethylamino)-2-(m-tolyl)acetic acid hydrochloride (CAS 1390653-98-1)
- 2,6-Bis(tert-butyl)-4-(mercaptomethyl)phenol (CAS 1620-48-0)
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- Testosterone Impurity N12 (CAS 15183-38-7)
- Fibronectin Adhesion-Promoting Peptide (CAS 125720-21-0)
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