Methyl 3-(2-chloro-6-fluorophenyl)-2-cyano-2-methylpropanoate CAS 1553521-90-6
| CAS No. | 1553521-90-6 |
| Molecular Formula | C12H11ClFNO2 |
| Molecular Weight | 255.67 g/mol |
| Category | Pharmaceutical Standards / API Standards |
| Availability | In Stock |
Chemical Structure
Description
The occurrence of Methyl 3-(2-chloro-6-fluorophenyl)-2-cyano-2-methylpropanoate is closely related to a nitrogen-containing heterocyclic scaffold, an amide group, a hydroxyl group, an ether linkage, fluorine/chlorine substitution in its molecular formula, which determines its behaviour during synthesis, purification, or degradation.
Methyl 3-(2-chloro-6-fluorophenyl)-2-cyano-2-methylpropanoate (CAS 1553521-90-6) is a high-purity analytical reference standard with the molecular formula C12H11ClFNO2 and a molecular weight of 255.67 g/mol.
Structurally, Methyl 3-(2-chloro-6-fluorophenyl)-2-cyano-2-methylpropanoate (C12H11ClFNO2) contains a nitrogen-containing heterocyclic scaffold, an amide group, a hydroxyl group, an ether linkage, fluorine/chlorine substitution. The molecule exhibits a degree of unsaturation (DBE) of 7.0, corresponding to approximately 7 ring(s) or double-bond equivalent(s). With a molecular weight of 255.67 g/mol, it falls into the medium-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 | C12H11ClFNO2 |
| Molecular Weight | 255.67 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, keep tightly closed to prevent evaporation |
| 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.) | 1992 |
| Halogen Content | F/Cl-containing |
| Nitrogen Atoms | 1 |
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