| CAS Number | 23310-81-8 |
| Catalog Number | AG01DW96(AGN-PC-0WCM9T) |
| Chemical Name | 5-BROMO-3-METHYL-ISOTHIAZOLE-4-CARBOXYLIC ACID |
| IUPAC Name | 5-bromo-3-methyl-1,2-thiazole-4-carboxylic acid |
| InChI | InChI=1S/C5H4BrNO2S/c1-2-3(5(8)9)4(6)10-7-2/h1H3,(H,8,9) |
| InChI Key | ARHIBOUYOCZHRU-UHFFFAOYSA-N |
| MDL Number | MFCD27937098 |
| Molecular Formula | C5H4BrNO2S |
| Molecular Weight | 222.0598 |
| SMILES | BrC1=C(C(=NS1)C)C(=O)O |
| Synonyms | 5-Bromo-3-methyl-isothiazole-4-carboxylic acid,
23310-81-8,
MFCD27937098,
ZINC84232016,
AKOS023399112,
|
| Complexity | 155 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 220.915g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 222.056g/mol |
| Monoisotopic Mass | 220.915g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 78.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number