≥90% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships 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.
| Canonical Smiles | CC(=O)C1=NOC2C1C(=O)N(C2=O)C3=CC=C(C=C3)Cl |
|---|---|
| IUPAC Name | 3-acetyl-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione |
| InChIKey | KYYUJNMQJNPSNO-UHFFFAOYSA-N |
| INCHI | 1S/C13H9ClN2O4/c1-6(17)10-9-11(20-15-10)13(19)16(12(9)18)8-4-2-7(14)3-5-8/h2-5,9,11H,1H3 |
| Isomeric SMILES | CC(=O)C1=NOC2C1C(=O)N(C2=O)C3=CC=C(C=C3)Cl |
| PubChem CID | 2764494 |
| Molecular Weight | 292.68 |
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 |
| Class | Pyrrolidines |
| Subclass | Phenylpyrrolidines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpyrrolidines |
| Alternative Parents | Chlorobenzenes Pyrrolidine-2-ones Aryl chlorides N-substituted carboxylic acid imides Pyrroles Dicarboximides Isoxazolines Oxime ethers Lactams Ketones Oxacyclic compounds Azacyclic compounds Organochlorides Organopnictogen compounds Hydrocarbon derivatives Organic oxides |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | 1-phenylpyrrolidine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Carboxylic acid imide, n-substituted - Pyrrolidone - 2-pyrrolidone - Benzenoid - Pyrrole - Carboxylic acid imide - Dicarboximide - Isoxazoline - Oxime ether - Ketone - Lactam - Oxacycle - Azacycle - Carboxylic acid derivative - Organonitrogen compound - Organic oxygen compound - Organooxygen compound - Organic nitrogen compound - Carbonyl group - Organic oxide - Organopnictogen compound - Hydrocarbon derivative - Organochloride - Organohalogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. |
| External Descriptors | Not available |
| Molecular Weight | 292.670 g/mol |
|---|---|
| XLogP3 | 1.200 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 2 |
| Exact Mass | 292.025 Da |
| Monoisotopic Mass | 292.025 Da |
| Topological Polar Surface Area | 76.000 Ų |
| Heavy Atom Count | 20 |
| Formal Charge | 0 |
| Complexity | 511.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
![3-acetyl-5-(4-chlorophenyl)-3aH-pyrrolo[3,4-d]isoxazole-4,6(5H,6aH)-dione - ≥90% , CAS No.454473-68-8](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)