| CAS Number | 1980049-41-9 |
| Catalog Number | AG01FH81(AGN-PC-3H4AMB) |
| Chemical Name | Methyl 2,6-difluoro-4-(trifluoromethyl)benzoate |
| IUPAC Name | methyl 2,6-difluoro-4-(trifluoromethyl)benzoate |
| InChI | InChI=1S/C9H5F5O2/c1-16-8(15)7-5(10)2-4(3-6(7)11)9(12,13)14/h2-3H,1H3 |
| InChI Key | KOTXJVUCMSTGHQ-UHFFFAOYSA-N |
| MDL Number | MFCD28897189 |
| Molecular Formula | C9H5F5O2 |
| Molecular Weight | 240.1268 |
| SMILES | FC1=C(C(=O)OC)C(=CC(=C1)C(F)(F)F)F |
| Synonyms | Methyl 2,6-difluoro-4-(trifluoromethyl)benzoate,
1980049-41-9,
SCHEMBL20639131,
ZINC169796966,
PC52035,
PS-11198,
|
| Complexity | 253 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 240.02097g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 240.13g/mol |
| Monoisotopic Mass | 240.02097g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 26.3Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number