Ethyl 4-bromo-2-cyano-3-(trifluoromethyl)benzoate CAS 1805594-77-7
| CAS No. | 1805594-77-7 |
| Molecular Formula | C11H7BrF3NO2 |
| Molecular Weight | 322.08 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 4-bromo-2-cyano-3-(trifluoromethyl)benzoate.
Ethyl 4-bromo-2-cyano-3-(trifluoromethyl)benzoate (CAS 1805594-77-7), molecular formula C11H7BrF3NO2 and molecular weight 322.08 g/mol, is a CATO reference standard with documented purity and traceability.
Based on its molecular formula C11H7BrF3NO2, Ethyl 4-bromo-2-cyano-3-(trifluoromethyl)benzoate contains a nitrogen-containing heterocyclic scaffold, 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 322.08 g/mol is directly relevant to the identification of the molecular ion in mass spectrometry. 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 | C11H7BrF3NO2 |
| Molecular Weight | 322.08 g/mol |
| Appearance | Off-white to pale yellow crystalline powder. (slight halide-like odor, low volatility) |
| Purity | 97%+ |
| Storage | Store at 2-8°C, protect from light |
| Solubility (reference) | Soluble in chloroform, dichloromethane, ethyl acetate, DMSO |
| 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) | 7.0 |
| UV Absorption | UV-absorbing |
| Structural Features | Aromatic ring present |
| CAS Registry Year (est.) | 1995 |
| Halogen Content | F/Br-containing |
| Nitrogen Atoms | 1 |
Related Ethyl Standards
- Ethyl 3-bromo-2-cyano-6-(trifluoromethyl)benzoate (CAS 1805023-21-5)
- Methyl 2-(4-bromo-2-cyano-6-(trifluoromethyl)phenyl)acetate (CAS 1805023-30-6)
- Ethyl 2-bromo-6-cyano-4-(trifluoromethyl)benzoate (CAS 1805186-77-9)
- Methyl 2-(4-bromo-2-cyano-5-(trifluoromethyl)phenyl)acetate (CAS 1805188-60-6)
- Ethyl 4-bromo-2-cyano-5-(trifluoromethyl)benzoate (CAS 1805250-49-0)
- Ethyl 2-bromo-4-cyano-5-(trifluoromethyl)benzoate (CAS 1805417-72-4)
- Methyl 2-(5-bromo-4-cyano-2-(trifluoromethyl)phenyl)acetate (CAS 1805417-86-0)
- Ethyl 4-bromo-3-cyano-2-(trifluoromethyl)benzoate (CAS 1805500-37-1)
Recommended Standards
- Ethyl 2-bromo-3-cyano-4-(trifluoromethyl)benzoate (CAS 1805594-52-8)
- Ethyl 2-bromo-4-cyano-6-(trifluoromethyl)benzoate (CAS 1805937-87-4)
- Methyl 2-(4-bromo-2-cyano-3-(trifluoromethyl)phenyl)acetate (CAS 1805578-41-9)
- Ethyl 3-bromo-2-cyano-4-(trifluoromethyl)benzoate (CAS 1806850-00-9)
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