| CAS Number | 56910-99-7 |
| Catalog Number | AG00EFZL(AGN-PC-0ITL6I) |
| Chemical Name | 2,1-Benzisothiazole-4-carboxylic acid |
| IUPAC Name | 2,1-benzothiazole-4-carboxylic acid |
| InChI | InChI=1S/C8H5NO2S/c10-8(11)5-2-1-3-7-6(5)4-12-9-7/h1-4H,(H,10,11) |
| InChI Key | YAFYLKLDOSWFAI-UHFFFAOYSA-N |
| MDL Number | MFCD20040383 |
| Molecular Formula | C8H5NO2S |
| Molecular Weight | 179.1958 |
| SMILES | O=C(C1=CC=CC2=NSC=C12)O |
| Synonyms | 56910-99-7,
Benzo[c]isothiazole-4-carboxylic acid,
4-carboxy-2,1-benzisothiazol,
2,1-Benzisothiazole-4-carboxylic acid,
AK155535,
SCHEMBL8064892,
MFCD20040383,
ZINC98180772,
AKOS024261096,
FCH1227869,
AS-40426,
AJ-141878,
AX8290028,
DB-072215,
2,1-BENZOTHIAZOLE-4-CARBOXYLIC ACID,
FT-0716234,
ACN-046714,
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| Complexity | 198 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 179.004g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 179.193g/mol |
| Monoisotopic Mass | 179.004g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 78.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.8 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number