≥97% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C 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.
| Canonical Smiles | C1=CC=C2C(=C1)C(=NS2)C(=O)O |
|---|---|
| IUPAC Name | 1,2-benzothiazole-3-carboxylic acid |
| InChIKey | KTORKRBAIRTBCP-UHFFFAOYSA-N |
| INCHI | 1S/C8H5NO2S/c10-8(11)7-5-3-1-2-4-6(5)12-9-7/h1-4H,(H,10,11) |
| Isomeric SMILES | C1=CC=C2C(=C1)C(=NS2)C(=O)O |
| Alternate CAS | 40991-34-2 |
| PubChem CID | 94512 |
| Molecular Weight | 179.19 |
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 | Benzothiazoles |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzothiazoles |
| Alternative Parents | Thiazolecarboxylic acids and derivatives Benzenoids Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | 1,2-benzothiazole - Thiazolecarboxylic acid or derivatives - Benzenoid - Azole - Thiazole - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom). |
| External Descriptors | Not available |
| Molecular Weight | 179.200 g/mol |
|---|---|
| XLogP3 | 2.200 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 1 |
| Exact Mass | 179.004 Da |
| Monoisotopic Mass | 179.004 Da |
| Topological Polar Surface Area | 78.400 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 197.000 |
| 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 |
A2620320