Ethyl 5-(phenylsulfanyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylate CAS 338957-00-9
| CAS No. | 338957-00-9 |
| Molecular Formula | C19H14F3N3O2S |
| Molecular Weight | 405.39 g/mol |
| Category | Pharmaceutical Standards / API Standards |
| Availability | In Stock |
Chemical Structure
Description
Under current pharmacopoeial and regulatory frameworks, quality-control requirements for this class of reference material explicitly involve the control of targets including Ethyl 5-(phenylsulfanyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylate.
Ethyl 5-(phenylsulfanyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylate (CAS 338957-00-9), molecular formula C19H14F3N3O2S and molecular weight 405.39 g/mol, is a CATO reference standard with documented purity and traceability.
Structurally, Ethyl 5-(phenylsulfanyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylate (C19H14F3N3O2S) 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 13.0, corresponding to approximately 13 ring(s) or double-bond equivalent(s). With a molecular weight of 405.39 g/mol, it falls into the moderately-high-molecular-weight range. Halogen substitution (F/Cl/Br/I) produces a distinctive isotope pattern in mass spectrometry, a valuable aid for qualitative confirmation.
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 | C19H14F3N3O2S |
| Molecular Weight | 405.39 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) | 13.0 |
| UV Absorption | UV-absorbing |
| Structural Features | Aromatic ring present |
| CAS Registry Year (est.) | 2025 |
| Halogen Content | F-containing |
| Nitrogen Atoms | 3 |
| Sulfur Atoms | 1 |
Related Ethyl Standards
- [2-(Phenylsulfanyl)pyridin-3-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate (CAS 339278-63-6)
- [1,3-Bis(phenylsulfanyl)propan-2-ylidene][(4-chlorophenyl)methoxy]amine (CAS 400082-25-9)
- [1-Methyl-5-(phenylsulfanyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl 4-chlorobenzoate (CAS 318239-54-2)
- 7-(Phenylsulfanyl)-2,4-bis(trifluoromethyl)-1,8-naphthyridine (CAS 241488-46-0)
- [1-Methyl-5-(phenylsulfanyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl N-(4-chlorophenyl)carbamate (CAS 318239-63-3)
- [1,3-Bis(phenylsulfanyl)propan-2-ylidene][(3,4-dichlorophenyl)methoxy]amine (CAS 338421-57-1)
- N-{4-[(Phenylsulfanyl)methyl]phenyl}-1-indolinecarboxamide (CAS 685107-66-8)
- 6-Phenyl-2-(phenylsulfanyl)-4-(trifluoromethyl)nicotinonitrile (CAS 338749-48-7)
Recommended Standards
- Ethyl 3-phenyl-5-{[3-(trifluoromethyl)phenyl]sulfanyl}-1,2,4-triazine-6-carboxylate (CAS 338957-12-3)
- Methyl 2-({6-methyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-5-yl}sulfanyl)benzoate (CAS 339103-77-4)
- 1-(4-Bromophenyl)-3-((2,3,4,5,6-pentamethylbenzyl)thio)propan-1-one (CAS 882749-14-6)
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