| CAS Number | 1524761-14-5 |
| Catalog Number | AG01C40W |
| Chemical Name | 4-(trifluoromethyl)oxane-4-carboxylic acid |
| IUPAC Name | 4-(trifluoromethyl)oxane-4-carboxylic acid |
| InChI | InChI=1S/C7H9F3O3/c8-7(9,10)6(5(11)12)1-3-13-4-2-6/h1-4H2,(H,11,12) |
| InChI Key | FNUQRFOAPVWETE-UHFFFAOYSA-N |
| MDL Number | MFCD29991294 |
| Molecular Formula | C7H9F3O3 |
| Molecular Weight | 198.1398 |
| SMILES | OC(C1(C(F)(F)F)CCOCC1)=O |
| Synonyms | 1524761-14-5,
4-(trifluoromethyl)tetrahydro-2H-pyran-4-carboxylic acid,
4-(trifluoromethyl)oxane-4-carboxylic acid,
ZINC82910967,
AKOS022918676,
F2147-5093,
Z2489418675,
|
| Complexity | 206 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 198.05g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 198.141g/mol |
| Monoisotopic Mass | 198.05g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 46.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number