≥95% 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.
| Canonical Smiles | CC1=CC2=C(C=C1S(=O)(=O)Cl)OC(=O)N2 |
|---|---|
| IUPAC Name | 5-methyl-2-oxo-3H-1,3-benzoxazole-6-sulfonyl chloride |
| InChIKey | YXMVUZPGYIFYKM-UHFFFAOYSA-N |
| INCHI | 1S/C8H6ClNO4S/c1-4-2-5-6(14-8(11)10-5)3-7(4)15(9,12)13/h2-3H,1H3,(H,10,11) |
| Isomeric SMILES | CC1=CC2=C(C=C1S(=O)(=O)Cl)OC(=O)N2 |
| PubChem CID | 51000376 |
| Molecular Weight | 247.65 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Benzoxazoles |
| Subclass | Benzoxazolones |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzoxazolones |
| Alternative Parents | Benzenoids Sulfonyls Sulfonyl chlorides Oxazoles Organosulfonic acids and derivatives Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzoxazolone - Benzenoid - Azole - Oxazole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl chloride - Sulfonyl halide - Sulfonyl - Heteroaromatic compound - Azacycle - Oxacycle - Organooxygen compound - Organonitrogen compound - Organosulfur compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzoxazolones. These are organic compounds containing a benzene fused to an oxazole ring (a five-member aliphatic ring with three carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone group. |
| External Descriptors | Not available |
| Molecular Weight | 247.660 g/mol |
|---|---|
| XLogP3 | 1.500 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 1 |
| Exact Mass | 246.971 Da |
| Monoisotopic Mass | 246.971 Da |
| Topological Polar Surface Area | 80.900 Ų |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Complexity | 377.000 |
| 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 |
