| CAS Number | 515135-60-1 |
| Catalog Number | AG01FPO2(AGN-PC-01WB4F) |
| Chemical Name | 3-Bromo-5-chloro-4-methylbenzoic acid |
| IUPAC Name | 3-bromo-5-chloro-4-methylbenzoic acid |
| InChI | InChI=1S/C8H6BrClO2/c1-4-6(9)2-5(8(11)12)3-7(4)10/h2-3H,1H3,(H,11,12) |
| InChI Key | IGKXPPYXTSPIPT-UHFFFAOYSA-N |
| MDL Number | MFCD11557531 |
| Molecular Formula | C8H6BrClO2 |
| Molecular Weight | 249.4890 |
| SMILES | BrC=1C=C(C(=O)O)C=C(C1C)Cl |
| Synonyms | 3-Bromo-5-chloro-4-methylbenzoic acid,
515135-60-1,
SCHEMBL5629846,
IGKXPPYXTSPIPT-UHFFFAOYSA-N,
ZINC26508361,
AKOS002391576,
3-Bromo-5-chloro-4-methyl-benzoic acid,
BB 0246943,
|
| Complexity | 186 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 247.92397g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 249.49g/mol |
| Monoisotopic Mass | 247.92397g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 37.3Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number