| CAS Number | 72518-16-2 |
| Catalog Number | AG00IC9W(AGN-PC-0WOJ33) |
| Chemical Name | 3-Bromo-2-fluoro-5-methylbenzoic acid |
| IUPAC Name | 3-bromo-2-fluoro-5-methylbenzoic acid |
| InChI | InChI=1S/C8H6BrFO2/c1-4-2-5(8(11)12)7(10)6(9)3-4/h2-3H,1H3,(H,11,12) |
| InChI Key | JFAQBRSYTNDGBL-UHFFFAOYSA-N |
| MDL Number | MFCD00506954 |
| Molecular Formula | C8H6BrFO2 |
| Molecular Weight | 233.0344 |
| SMILES | CC1=CC(=C(C(=C1)Br)F)C(=O)O |
| Synonyms | 3-bromo-2-fluoro-5-methylbenzoic acid,
72518-16-2,
SCHEMBL1494482,
JFAQBRSYTNDGBL-UHFFFAOYSA-N,
MFCD00506954,
ZINC82299265,
AKOS022658436,
3-bromo-2-fluoro-5-methyl-benzoic acid,
Benzoicacid,3-bromo-2-fluoro-5-methyl-,
AK178653,
AS-43085,
Z2689172065,
|
| Complexity | 186 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 231.954g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 233.036g/mol |
| Monoisotopic Mass | 231.954g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 37.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number