≥97% 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 | C1C(=O)NC2=C(S1)C=CC(=C2)C(=O)CCl |
|---|---|
| IUPAC Name | 6-(2-chloroacetyl)-4H-1,4-benzothiazin-3-one |
| InChIKey | YDYLPMPVYALQKQ-UHFFFAOYSA-N |
| INCHI | 1S/C10H8ClNO2S/c11-4-8(13)6-1-2-9-7(3-6)12-10(14)5-15-9/h1-3H,4-5H2,(H,12,14) |
| Isomeric SMILES | C1C(=O)NC2=C(S1)C=CC(=C2)C(=O)CCl |
| WGK Germany | 3 |
| Molecular Weight | 241.69 |
| Reaxy-Rn | 10004031 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10004031&ln= |
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 | Benzothiazines |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzothiazines |
| Alternative Parents | Aryl alkyl ketones Alkylarylthioethers Benzenoids 1,4-thiazines Alpha-chloroketones Secondary carboxylic acid amides Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzothiazine - Aryl thioether - Aryl alkyl ketone - Aryl ketone - Alkylarylthioether - Para-thiazine - Benzenoid - Alpha-haloketone - Alpha-chloroketone - Carboxamide group - Ketone - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Thioether - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organooxygen compound - Alkyl chloride - Alkyl halide - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzothiazines. These are organic compounds containing a benzene fused to a thiazine ring (a six-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom). |
| External Descriptors | Not available |
| Melt Point(°C) | 219-224 °C |
|---|---|
| Molecular Weight | 241.690 g/mol |
| XLogP3 | 1.700 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Exact Mass | 240.996 Da |
| Monoisotopic Mass | 240.996 Da |
| Topological Polar Surface Area | 71.500 Ų |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Complexity | 285.000 |
| 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 |
