| CAS Number | 1261753-62-1 |
| Catalog Number | AG01B5LC |
| Chemical Name | 3-Methyl-4-(trifluoromethoxy)benzoic acid |
| IUPAC Name | 3-methyl-4-(trifluoromethoxy)benzoic acid |
| InChI | InChI=1S/C9H7F3O3/c1-5-4-6(8(13)14)2-3-7(5)15-9(10,11)12/h2-4H,1H3,(H,13,14) |
| InChI Key | CFTAMHYOCHSAHZ-UHFFFAOYSA-N |
| MDL Number | MFCD18399745 |
| Molecular Formula | C9H7F3O3 |
| Molecular Weight | 220.1453 |
| SMILES | CC=1C=C(C(=O)O)C=CC1OC(F)(F)F |
| Synonyms | 3-methyl-4-(trifluoromethoxy)benzoic acid,
1261753-62-1,
SCHEMBL2590647,
CFTAMHYOCHSAHZ-UHFFFAOYSA-N,
AKOS033969126,
ZINC139357907,
Z2658867334,
|
| Complexity | 239 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 220.035g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 220.147g/mol |
| Monoisotopic Mass | 220.035g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 46.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number