| CAS Number | 625120-14-1 |
| Catalog Number | AG00ELKM(AGN-PC-02QA18) |
| Chemical Name | 3-Isoxazolecarboxylic acid, 5-(trifluoromethyl)- |
| IUPAC Name | 5-(trifluoromethyl)-1,2-oxazole-3-carboxylic acid |
| InChI | InChI=1S/C5H2F3NO3/c6-5(7,8)3-1-2(4(10)11)9-12-3/h1H,(H,10,11) |
| InChI Key | GOSXXFNPBKFTNN-UHFFFAOYSA-N |
| MDL Number | MFCD20658789 |
| Molecular Formula | C5H2F3NO3 |
| Molecular Weight | 181.0695 |
| SMILES | c1c(noc1C(F)(F)F)C(=O)O |
| Synonyms | 625120-14-1,
5-(trifluoromethyl)isoxazole-3-carboxylic acid,
3-Isoxazolecarboxylic acid, 5-(trifluoromethyl)-,
5-(trifluoromethyl)-1,2-oxazole-3-carboxylic acid,
SCHEMBL6371376,
GOSXXFNPBKFTNN-UHFFFAOYSA-N,
ZINC74302888,
AKOS022706705,
F1913-0310,
Z2510258094,
3-Isoxazolecarboxylicacid,5-(trifluoromethyl)-,
|
| Complexity | 193 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 180.999g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 181.07g/mol |
| Monoisotopic Mass | 180.999g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 63.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number