| CAS Number | 276677-03-3 |
| Catalog Number | AG01A3ZP(AGN-PC-0WOHQZ) |
| Chemical Name | 4-Bromo-2,5-dimethylbenzoic acid |
| IUPAC Name | 4-bromo-2,5-dimethylbenzoic acid |
| InChI | InChI=1S/C9H9BrO2/c1-5-4-8(10)6(2)3-7(5)9(11)12/h3-4H,1-2H3,(H,11,12) |
| InChI Key | PYZYBJKFYYDWPH-UHFFFAOYSA-N |
| MDL Number | MFCD01846558 |
| Molecular Formula | C9H9BrO2 |
| Molecular Weight | 229.0706 |
| SMILES | CC1=C(C=C(C)C(=C1)Br)C(=O)O |
| Synonyms | 4-bromo-2,5-dimethylbenzoic acid,
276677-03-3,
AC1MBNDS,
SCHEMBL2796102,
PYZYBJKFYYDWPH-UHFFFAOYSA-N,
ZINC3848701,
MFCD01846558,
AKOS004908293,
MCULE-3578114888,
NE11976,
Z1695923027,
4-bromo-2,5-dimethyl-benzoic Acid,
CID2753479,
|
| Complexity | 181 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 227.979g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 229.073g/mol |
| Monoisotopic Mass | 227.979g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 37.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number