| CAS Number | 2090618-38-3 |
| Catalog Number | AG019ELW |
| Chemical Name | 5-bromo-2-methoxy-4-(trifluoromethyl)benzoic acid |
| IUPAC Name | 5-bromo-2-methoxy-4-(trifluoromethyl)benzoic acid |
| InChI | InChI=1S/C9H6BrF3O3/c1-16-7-3-5(9(11,12)13)6(10)2-4(7)8(14)15/h2-3H,1H3,(H,14,15) |
| InChI Key | BMKHDCFFDYVPIE-UHFFFAOYSA-N |
| MDL Number | MFCD28348675 |
| Molecular Formula | C9H6BrF3O3 |
| Molecular Weight | 299.0413 |
| SMILES | COc1cc(c(Br)cc1C(O)=O)C(F)(F)F |
| Synonyms | 5-bromo-2-methoxy-4-(trifluoromethyl)benzoic acid,
2090618-38-3,
5-Bromo-2-methoxy-4-(trifluoromethyl)-Benzoic acid,
MFCD28348675,
AKOS032961105,
CS-0061948,
Benzoic acid, 5-bromo-2-methoxy-4-(trifluoromethyl)-,
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| Complexity | 269 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 297.945g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 299.043g/mol |
| Monoisotopic Mass | 297.945g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 46.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3 |
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Certificate of Analysis
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