| CAS Number | 1803831-09-5 |
| Catalog Number | AG01FGWH(AGN-PC-3H4AL2) |
| Chemical Name | Methyl 3-fluoro-4-(trifluoromethoxy)benzoate |
| IUPAC Name | methyl 3-fluoro-4-(trifluoromethoxy)benzoate |
| InChI | InChI=1S/C9H6F4O3/c1-15-8(14)5-2-3-7(6(10)4-5)16-9(11,12)13/h2-4H,1H3 |
| InChI Key | PCXZKNUCZKRCDQ-UHFFFAOYSA-N |
| MDL Number | MFCD28348498 |
| Molecular Formula | C9H6F4O3 |
| Molecular Weight | 238.1358 |
| SMILES | COC(=O)c1ccc(c(c1)F)OC(F)(F)F |
| Synonyms | Methyl 3-fluoro-4-(trifluoromethoxy)benzoate,
1803831-09-5,
MFCD28348498,
ZINC169796003,
PC501197,
PS-11190,
3-Fluoro-4-trifluormethoxybenzoic acid methylester,
|
| Complexity | 254 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 238.025g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 238.138g/mol |
| Monoisotopic Mass | 238.025g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 35.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.1 |
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Certificate of Analysis
Lot Number