| CAS Number | 269400-52-4 |
| Catalog Number | AG01F2RN(AGN-PC-009AAF) |
| Chemical Name | 3-Chloro-4-cyano-1,2-thiazole-5-carboxylic acid |
| IUPAC Name | 3-chloro-4-cyano-1,2-thiazole-5-carboxylic acid |
| InChI | InChI=1S/C5HClN2O2S/c6-4-2(1-7)3(5(9)10)11-8-4/h(H,9,10) |
| InChI Key | OTGSSAYMYNTUSI-UHFFFAOYSA-N |
| MDL Number | MFCD20659938 |
| Molecular Formula | C5HClN2O2S |
| Molecular Weight | 188.5916 |
| SMILES | C1(C(O)=O)SN=C(Cl)C=1C#N |
| Synonyms | 3-chloro-4-cyano-1,2-thiazole-5-carboxylic Acid,
269400-52-4,
5-Isothiazolecarboxylic acid, 3-chloro-4-cyano-,
SCHEMBL7817846,
EH00412,
3-Chloro-4-cyanoisothiazole-5-carboxylic acid,
3-?Chloro-?4-?cyano-5-?isothiazolecarboxyli?c acid,
CID11446805,
|
| Complexity | 226 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 187.945g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 188.585g/mol |
| Monoisotopic Mass | 187.945g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 102A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number