1-Methoxy-1-oxopropan-2-yl 5-(2-chloro-4-(trifluoromethyl)phenoxy)-2-nitrobenzoate CAS 77509-33-2
| CAS No. | 77509-33-2 |
| Molecular Formula | C18H13ClF3NO7 |
| Molecular Weight | 447.75 g/mol |
| Category | Pharmaceutical Standards / API Standards |
| Availability | In Stock |
Chemical Structure
Description
1-Methoxy-1-oxopropan-2-yl 5-(2-chloro-4-(trifluoromethyl)phenoxy)-2-nitrobenzoate (CAS 77509-33-2), molecular formula C18H13ClF3NO7 and molecular weight 447.75 g/mol, is a CATO reference standard with documented purity and traceability.
1-Methoxy-1-oxopropan-2-yl 5-(2-chloro-4-(trifluoromethyl)phenoxy)-2-nitrobenzoate (C18H13ClF3NO7) contains a flavonoid core, an amide group, a hydroxyl group, an ether linkage, fluorine/chlorine substitution. 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. Nitrogen-containing functional groups confer excellent ionization efficiency in positive-ion electrospray (ESI) mode, making the compound well suited to LC-MS/MS analysis.
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 | C18H13ClF3NO7 |
| Molecular Weight | 447.75 g/mol |
| Appearance | Pale yellow to yellow crystalline powder. (slight halide-like odor, low volatility) |
| 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) | 11.0 |
| UV Absorption | UV-absorbing |
| Structural Features | Aromatic ring present |
| CAS Registry Year (est.) | 1979 |
| Halogen Content | F/Cl-containing |
| Nitrogen Atoms | 1 |
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Recommended Standards
- (Z)-N-(1-(4-Bromophenyl)-1-chloro-3-oxo-3-(piperidin-1-yl)prop-1-en-2-yl)benzamide (CAS 1800044-79-4)
- Fluoroglycofen-Ethyl (CAS 77501-90-7)
- (Z)-N-(1-(3-Bromophenyl)-1-chloro-3-oxo-3-(piperidin-1-yl)prop-1-en-2-yl)benzamide (CAS 1800044-78-3)
- (E)-[(2E)-2-(4-Chlorobenzenesulfonyl)-3-(dimethylamino)prop-2-en-1-ylidene][(2,6-dichlorophenyl)methoxy]amine (CAS 338395-34-9)
- N,N-Diethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (CAS 1096689-45-0)
- 4-Bromo-2-methylbenzamide (CAS 868776-08-3)
- 2-(Benzyloxy)-4-fluorobenzoic acid (CAS 696589-03-4)
- 2-(3-Chloro-4-methoxyphenyl)-5-oxotetrahydrofuran-3-carboxylic acid (CAS 1399656-24-6)
- Isobutyl Chlorosulfite (CAS 13291-52-6)
- (3-(Tert-butoxymethyl)-4-fluorophenyl)boronic acid (CAS 1704067-02-6)
- 1-(4-Chloro-1h-pyrrole-2-carbonyl)piperazine (CAS 1042557-52-7)
- 2,5,6-Trimethylpyridin-3-ol (CAS 27296-80-6)
- 2-Oxopropyl 4-fluorobenzoate (CAS 1943701-17-4)
- Peptide Impurity 34 (CAS 21282-09-7)
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