| CAS Number | 848188-39-6 |
| Catalog Number | AG01A628(AGN-PC-0EH88V) |
| Chemical Name | 5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylic acid |
| IUPAC Name | 5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylic acid |
| InChI | InChI=1S/C12H8F3NO3/c1-6-9(11(17)18)16-10(19-6)7-3-2-4-8(5-7)12(13,14)15/h2-5H,1H3,(H,17,18) |
| InChI Key | FVFNQVGTSWPNAQ-UHFFFAOYSA-N |
| MDL Number | MFCD07379225 |
| Molecular Formula | C12H8F3NO3 |
| Molecular Weight | 271.1920 |
| SMILES | CC1=C(C(O)=O)N=C(C2=CC(C(F)(F)F)=CC=C2)O1 |
| Synonyms | 5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylic acid,
848188-39-6,
ZINC51075550,
AKOS011515702,
MCULE-3839719162,
NE22218,
Z1642061086,
|
| Complexity | 348 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 271.046g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 271.195g/mol |
| Monoisotopic Mass | 271.046g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 63.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.1 |
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Certificate of Analysis
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