| CAS Number | 901926-70-3 |
| Catalog Number | AG01AGMR |
| Chemical Name | 3-[4-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxylic acid |
| IUPAC Name | 3-[4-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxylic acid |
| InChI | InChI=1S/C11H6F3NO3/c12-11(13,14)7-3-1-6(2-4-7)8-5-9(10(16)17)18-15-8/h1-5H,(H,16,17) |
| InChI Key | WICSYMYKLPSQHW-UHFFFAOYSA-N |
| MDL Number | MFCD07701201 |
| Molecular Formula | C11H6F3NO3 |
| Molecular Weight | 257.1654 |
| SMILES | C1=CC(=CC=C1C2=NOC(=C2)C(=O)O)C(F)(F)F |
| Synonyms | 3-[4-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxylic acid,
901926-70-3,
3-[4-(trifluoromethyl)phenyl]isoxazole-5-carboxylic acid,
3-(4-(trifluoromethyl)phenyl)isoxazole-5-carboxylic acid,
AC1Q72XT,
SCHEMBL2117465,
WICSYMYKLPSQHW-UHFFFAOYSA-N,
SBB085149,
ZINC34972858,
AKOS005201734,
MCULE-7028901870,
NE36421,
EN300-72280,
Z1259273278,
3-(4-(trifluoromethyl)-phenyl)isoxazole-5-carboxylic acid,
|
| Complexity | 313 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 257.03g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 257.168g/mol |
| Monoisotopic Mass | 257.03g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 63.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number