≥97% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C,Desiccated Ships Wet ice Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Sonrisas canónicas | CCOC(=O)C1=C(NOC1=O)C |
|---|---|
| IUPAC Name | ethyl 3-methyl-5-oxo-2H-1,2-oxazole-4-carboxylate |
| InChIKey | QLNYORXNSOZGSD-UHFFFAOYSA-N |
| INCHI | 1S/C7H9NO4/c1-3-11-6(9)5-4(2)8-12-7(5)10/h8H,3H2,1-2H3 |
| Isómeros SMILES | CCOC(=O)C1=C(NOC1=O)C |
| CAS alternativo | 133827-50-6 |
| PubChem CID | 289544 |
| Número NSC | 151718 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Clase | Azoles |
| Subclass | Isoxazoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Isoxazoles |
| Alternative Parents | Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Heteroaromatic compound - Vinylogous amide - Isoxazole - Carboxylic acid ester - Oxacycle - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as isoxazoles. These are heterocyclic organic compounds containing an isoxazole moiety, with a structure characterized by a five-member aromatic ring with one oxygen atom and one nitrogen atom at ring positions 1 and 2, respectively. |
| External Descriptors | Not available |
| Peso molecular | 171.150 g/mol |
|---|---|
| XLogP3 | 1.100 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 3 |
| Exact Mass | 171.053 Da |
| Monoisotopic Mass | 171.053 Da |
| Topological Polar Surface Area | 64.599 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 256.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
