3-((3'-Bromo-7'-(methylsulfonyl)-2',3'-dihydrospiro[[1,3]dioxolane-2,1'-inden]-4'-yl)oxy)-5-fluorobenzonitrile CAS 2739737-08-5
| CAS No. | 2739737-08-5 |
| Molecular Formula | C19H15BrFNO5S |
| Molecular Weight | 468.29 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-((3'-Bromo-7'-(methylsulfonyl)-2',3'-dihydrospiro[[1,3]dioxolane-2,1'-inden]-4'-yl)oxy)-5-fluorobenzonitrile (CAS 2739737-08-5), molecular formula C19H15BrFNO5S and molecular weight 468.29 g/mol, is a CATO reference standard with documented purity and traceability.
The molecular framework of 3-((3'-Bromo-7'-(methylsulfonyl)-2',3'-dihydrospiro[[1,3]dioxolane-2,1'-inden]-4'-yl)oxy)-5-fluorobenzonitrile (C19H15BrFNO5S) is characterized by a flavonoid core, an amide group, a sulfone group, a hydroxyl group, an ether linkage, fluorine/bromine substitution. In reversed-phase chromatography, its retention is governed primarily by the protonation state of its nitrogen-containing groups, which provides a practical basis for HPLC-UV/DAD or LC-MS method development. 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 | C19H15BrFNO5S |
| Molecular Weight | 468.29 g/mol |
| Purity | 97%+ |
| Storage | Store at room temperature, protect from light, keep sealed and dry |
| 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) | 12.0 |
| UV Absorption | UV-absorbing |
| Structural Features | Aromatic ring present |
| CAS Registry Year (est.) | 2002 |
| Halogen Content | F/Br-containing |
| Nitrogen Atoms | 1 |
| Sulfur Atoms | 1 |
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