| CAS Number | 1008769-87-6 |
| Catalog Number | AG00H9D7(AGN-PC-0WOLBD) |
| Chemical Name | 4-Bromo-3-(trifluoromethoxy)benzoic acid |
| IUPAC Name | 4-bromo-3-(trifluoromethoxy)benzoic acid |
| InChI | InChI=1S/C8H4BrF3O3/c9-5-2-1-4(7(13)14)3-6(5)15-8(10,11)12/h1-3H,(H,13,14) |
| InChI Key | HTDQBKCOVJMGAF-UHFFFAOYSA-N |
| MDL Number | MFCD22378818 |
| Molecular Formula | C8H4BrF3O3 |
| Molecular Weight | 285.0148 |
| SMILES | BrC1=C(C=C(C(=O)O)C=C1)OC(F)(F)F |
| Synonyms | 4-Bromo-3-(trifluoromethoxy)benzoic acid,
1008769-87-6,
SCHEMBL2299806,
HTDQBKCOVJMGAF-UHFFFAOYSA-N,
MFCD22378818,
ZINC75758256,
AKOS026675573,
PS-7194,
KS-00003R07,
Z2028214399,
|
| Complexity | 244 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 283.93g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 285.016g/mol |
| Monoisotopic Mass | 283.93g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 46.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number