≥90% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Normal 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 | CC1=C(C(=O)NC(=N1)SC)CCOC(=O)C2=CC(=CC=C2)Cl |
|---|---|
| IUPAC Name | 2-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)ethyl 3-chlorobenzoate |
| InChIKey | DQPCAISWNAUIAP-UHFFFAOYSA-N |
| INCHI | 1S/C15H15ClN2O3S/c1-9-12(13(19)18-15(17-9)22-2)6-7-21-14(20)10-4-3-5-11(16)8-10/h3-5,8H,6-7H2,1-2H3,(H,17,18,19) |
| Isómeros SMILES | CC1=C(C(=O)NC(=N1)SC)CCOC(=O)C2=CC(=CC=C2)Cl |
| PubChem CID | 135463078 |
| Peso molecular | 338.81 |
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 | Benzenoids |
| Clase | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzoic acid esters |
| Alternative Parents | 3-halobenzoic acids and derivatives Benzoyl derivatives Pyrimidones Alkylarylthioethers Chlorobenzenes Aryl chlorides Hydropyrimidines Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Sulfenyl compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds Organooxygen compounds |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Benzoate ester - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Aryl thioether - Benzoyl - Chlorobenzene - Halobenzene - Pyrimidone - Alkylarylthioether - Aryl chloride - Aryl halide - Hydropyrimidine - Pyrimidine - Heteroaromatic compound - Vinylogous amide - Carboxylic acid ester - Thioether - Sulfenyl compound - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organochloride - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Aromatic heteromonocyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. |
| External Descriptors | Not available |
| Peso molecular | 338.800 g/mol |
|---|---|
| XLogP3 | 3.000 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 6 |
| Exact Mass | 338.049 Da |
| Monoisotopic Mass | 338.049 Da |
| Topological Polar Surface Area | 93.100 Ų |
| Heavy Atom Count | 22 |
| Formal Charge | 0 |
| Complexity | 519.000 |
| 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 |
![2-[4-Methyl-2-(methylsulfanyl)-6-oxo-1,6-dihydro-5-pyrimidinyl]ethyl 3-chlorobenzenecarboxylate - ≥90% , CAS No.338401-98-2](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)