| CAS Number | 1171566-72-5 |
| Catalog Number | AG019MJF |
| Chemical Name | sodium 2-{2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl}acetate |
| IUPAC Name | sodium;2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]acetate |
| InChI | InChI=1S/C12H10ClNO2S.Na/c13-9-3-1-2-8(4-9)5-11-14-10(7-17-11)6-12(15)16;/h1-4,7H,5-6H2,(H,15,16);/q;+1/p-1 |
| InChI Key | YHSHCPSNQHDBAY-UHFFFAOYSA-M |
| MDL Number | MFCD10686893 |
| Molecular Formula | C12H9ClNNaO2S |
| Molecular Weight | 289.7131 |
| SMILES | [Na+].[O-]C(CC1N=C(CC2=CC(Cl)=CC=C2)SC=1)=O |
| Synonyms | sodium 2-{2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl}acetate,
1171566-72-5,
sodium [2-(3-chlorobenzyl)-1,3-thiazol-4-yl]acetate,
AC1Q1V73,
CTK5I4992,
MCULE-6726208748,
NE28431,
EN300-36381,
Z380844632,
|
| Complexity | 283 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 288.994g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 289.709g/mol |
| Monoisotopic Mass | 288.994g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 81.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number