3-[3,5-di(trifluoromethyl)phenyl]prop-2-ynyl N-(1,2,2-trichlorovinyl)carbamate CAS 646989-49-3
| CAS No. | 646989-49-3 |
| Molecular Formula | C14H6Cl3F6NO2 |
| Molecular Weight | 440.55 g/mol |
| Category | Pharmaceutical Standards / API Standards |
| Availability | In Stock |
Chemical Structure
Description
The occurrence of 3-[3,5-di(trifluoromethyl)phenyl]prop-2-ynyl N-(1,2,2-trichlorovinyl)carbamate 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.
3-[3,5-di(trifluoromethyl)phenyl]prop-2-ynyl N-(1,2,2-trichlorovinyl)carbamate (CAS 646989-49-3), molecular formula C14H6Cl3F6NO2 and molecular weight 440.55 g/mol, is a CATO reference standard with documented purity and traceability.
The molecular framework of 3-[3,5-di(trifluoromethyl)phenyl]prop-2-ynyl N-(1,2,2-trichlorovinyl)carbamate (C14H6Cl3F6NO2) is characterized by a nitrogen-containing heterocyclic scaffold, an amide group, a hydroxyl group, an ether linkage, fluorine/chlorine substitution. In reversed-phase chromatography, its retention is governed primarily by its high hydrophobicity (logP), which provides a practical basis for HPLC-UV/DAD or LC-MS method development. 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 | C14H6Cl3F6NO2 |
| Molecular Weight | 440.55 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 |
| 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) | 8.0 |
| UV Absorption | UV-absorbing |
| Structural Features | Aromatic ring present |
| CAS Registry Year (est.) | 1985 |
| Halogen Content | F/Cl-containing |
| Nitrogen Atoms | 1 |
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