| CAS Number | 736970-80-2 |
| Catalog Number | AG00ICFE(AGN-PC-0CO5V6) |
| Chemical Name | 2-[(2-Chlorophenyl)methyl]-1,3-thiazole-4-carboxylic acid |
| IUPAC Name | 2-[(2-chlorophenyl)methyl]-1,3-thiazole-4-carboxylic acid |
| InChI | InChI=1S/C11H8ClNO2S/c12-8-4-2-1-3-7(8)5-10-13-9(6-16-10)11(14)15/h1-4,6H,5H2,(H,14,15) |
| InChI Key | OMFQVQURJGARIG-UHFFFAOYSA-N |
| MDL Number | MFCD14539665 |
| Molecular Formula | C11H8ClNO2S |
| Molecular Weight | 253.7047 |
| SMILES | Clc1ccccc1Cc1scc(n1)C(=O)O |
| Synonyms | 2-[(2-chlorophenyl)methyl]-1,3-thiazole-4-carboxylic acid,
736970-80-2,
SCHEMBL5216024,
ZINC36220687,
AKOS011055561,
4-Thiazolecarboxylic acid, 2-[(2-chlorophenyl)methyl]-,
|
| Complexity | 264 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 252.996427g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 253.71g/mol |
| Monoisotopic Mass | 252.996427g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 78.4Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.4 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number