(E)-3-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)-2-bromoacrylic acid CAS 1642300-94-4
| CAS No. | 1642300-94-4 |
| Molecular Formula | C13H6BrF6N3O2 |
| Molecular Weight | 430.10 g/mol |
| Category | Pharmaceutical Standards / API Standards |
| Availability | In Stock |
Chemical Structure
Description
Compared with other compounds in its class, the molecular weight of 430.10 g/mol gives (E)-3-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)-2-bromoacrylic acid distinctive chromatographic separation conditions and mass-spectrometry parameter settings.
(E)-3-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)-2-bromoacrylic acid (CAS 1642300-94-4), molecular formula C13H6BrF6N3O2 and molecular weight 430.10 g/mol, is a CATO reference standard with documented purity and traceability.
(E)-3-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)-2-bromoacrylic acid (C13H6BrF6N3O2) contains a nitrogen-containing heterocyclic scaffold, an amide group, a hydroxyl group, an ether linkage, fluorine/bromine substitution. It is notably hygroscopic, halogen substitution raises its density and boiling point, the carboxyl group imparts weak acidity; these physicochemical properties determine the optimal preparation and storage of its standard solutions. 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 | C13H6BrF6N3O2 |
| Molecular Weight | 430.10 g/mol |
| Appearance | Pale yellow to yellow crystalline powder. (slight halide-like odor, low volatility) |
| 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) | 9.0 |
| UV Absorption | UV-absorbing |
| Structural Features | Aromatic ring present |
| CAS Registry Year (est.) | 1993 |
| Halogen Content | F/Br-containing |
| Nitrogen Atoms | 3 |
Recommended Standards
- (Z)-3-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)-2-bromoacrylic acid (CAS 1642300-91-1)
- (4S,4′S)-2,2′-Bis(2,6-dichlorophenyl)-4,4′,5,5′-tetrahydro-4,4′-bioxazole (CAS 263752-11-0)
- 1,1,1,2,2,3-Hexafluoro-5-iodo-3-(trifluoromethyl)nonane (CAS 239464-01-8)
- 1-((2,5-Dibromophenyl)sulfonyl)-2-methyl-1H-benzo[d]imidazole (CAS 667892-79-7)
- (1S,2S)-1,2-Bis(benzoyloxymethyl)-2,3-dimethyoxy-cyclobutane (CAS 138736-93-3)
- (1H-Imidazol-1-yl)(morpholino)methanone (CAS 93605-74-4)
- tert-Butyl (3S,5R)-3-amino-5-methylpiperidine-1-carboxylate (CAS 1312810-39-1)
- 3-[3,5-Bis(trifluoromethyl)phenyl]-1,2-oxazol-5-ol (CAS 1354939-66-4)
- 2-(Difluoromethyl)-6-iodo-3-nitropyridine-4-carboxylic acid (CAS 1805616-92-5)
- 4-(4-Acetylpiperazinosulfonyl)bromobenzene (CAS 486422-26-8)
- (S)-4-(tert-Butyl)-2-(2-(diphenylphosphanyl)phenyl)-5,5-diphenyl-4,5-dihydrooxazole (CAS 1362386-02-4)
- Proteasome-IN-1 (CAS 374080-21-4)
- 3-Phenyl-2-(1-pyrrolidinyl)propionic Acid (CAS 113346-62-6)
- Semaglutide Impurity 122 (CAS CATO-C4X-2226122)
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