Methyl 2-({3-cyano-4-[3-(trifluoromethyl)phenyl]pyridin-2-yl}sulfanyl)benzoate CAS 478245-75-9
| CAS No. | 478245-75-9 |
| Molecular Formula | C21H13F3N2O2S |
| Molecular Weight | 414.40 g/mol |
| Category | Pharmaceutical Standards / API Standards |
| Availability | In Stock |
Chemical Structure
Description
Methyl 2-({3-cyano-4-[3-(trifluoromethyl)phenyl]pyridin-2-yl}sulfanyl)benzoate (CAS 478245-75-9), molecular formula C21H13F3N2O2S and molecular weight 414.40 g/mol, is a CATO reference standard with documented purity and traceability.
Structurally, Methyl 2-({3-cyano-4-[3-(trifluoromethyl)phenyl]pyridin-2-yl}sulfanyl)benzoate (C21H13F3N2O2S) contains a steroid core, an amide group, a sulfone group, a hydroxyl group, an ether linkage, fluorine substitution. The molecule exhibits a degree of unsaturation (DBE) of 15.0, corresponding to approximately 15 ring(s) or double-bond equivalent(s). With a molecular weight of 414.40 g/mol, it falls into the moderately-high-molecular-weight range. The aromatic system may exhibit native fluorescence, enabling detection with a fluorescence detector (FLD).
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.
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 | C21H13F3N2O2S |
| Molecular Weight | 414.40 g/mol |
| Purity | 97%+ |
| Storage | Store in a cool place (≤25°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) | 15.0 |
| UV Absorption | UV-absorbing |
| Structural Features | Aromatic ring present |
| CAS Registry Year (est.) | 2025 |
| Halogen Content | F-containing |
| Nitrogen Atoms | 2 |
| Sulfur Atoms | 1 |
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Recommended Standards
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- (2R,3R)-Dimethyl 2,3-bis(tosyloxy)succinate (CAS 1773493-87-0)
- 4-(3-Chloropyridin-2-yl)phenol (CAS 1873342-46-1)
- N,N-Dimethylcinnamamide (CAS 13156-74-6)
- 3-Methoxy-2-((3-(trifluoromethyl)benzyl)oxy)benzaldehyde (CAS 590376-46-8)
- 3-(Cyclohexylmethyl)-5-{[(2,4-dichlorophenyl)methyl]sulfanyl}-8,9-dimethoxy-2H,3H-imidazo[1,2-c]quinazolin-2-one (CAS 1023963-21-4)
- 1-(5-(4-Chlorophenyl)-1H-pyrazol-4-yl)-3,4-dihydropyridin-2(1H)-one (CAS 321574-11-2)
- 8-Aminoquinoline-5,6-dione (CAS 49797-49-1)
- (3S)-1-Oxo-2-azaspiro[4.5]decane-3-carboxylic acid (CAS 331951-85-0)
- 2-(Difluoromethyl)-6-methoxy-3-(trifluoromethoxy)pyridine-4-methanol (CAS 1804479-09-1)
- Methyl 5-Benzyloxy-4-methoxy-2-nitrobenzoate (CAS 164161-49-3)
- Semaglutide impurity 58 (CAS CATO-C4X-222658)
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