2-Bromo-4-(6,6-dimethyl-4-oxo-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl)benzonitrile CAS 908111-35-3
| CAS No. | 908111-35-3 |
| Molecular Formula | C17H13BrF3N3O |
| Molecular Weight | 412.20 g/mol |
| Category | Pharmaceutical Standards / API Standards |
| Availability | In Stock |
Chemical Structure
Description
2-Bromo-4-(6,6-dimethyl-4-oxo-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl)benzonitrile (CAS 908111-35-3), molecular formula C17H13BrF3N3O and molecular weight 412.20 g/mol, is a CATO reference standard with documented purity and traceability.
Based on its molecular formula C17H13BrF3N3O, 2-Bromo-4-(6,6-dimethyl-4-oxo-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl)benzonitrile contains a steroid core, an amide group, a hydroxyl group, an ether linkage, fluorine/bromine substitution; these features give the compound characteristic absorption bands in UV spectroscopy. The molecular weight of 412.20 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.
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 | C17H13BrF3N3O |
| Molecular Weight | 412.20 g/mol |
| Appearance | Pale yellow to yellow crystalline powder. (slight halide-like odor, low volatility) |
| Purity | 97%+ |
| Storage | Store at room temperature, protect from light |
| Solubility (reference) | Soluble in DMSO, DMF, methanol |
| Stability | May oxidize slowly on prolonged air exposure; Light-sensitive; avoid direct strong light |
| Degree of Unsaturation (DBE) | 11.0 |
| UV Absorption | UV-absorbing |
| Structural Features | Aromatic ring present |
| CAS Registry Year (est.) | 1987 |
| Halogen Content | F/Br-containing |
| Nitrogen Atoms | 3 |
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