| CAS Number | 1255206-85-9 |
| Catalog Number | AG01B1MQ |
| Chemical Name | 3-Bromo-2,4-Dimethylbenzoic Acid |
| IUPAC Name | 3-bromo-2,4-dimethylbenzoic acid |
| InChI | InChI=1S/C9H9BrO2/c1-5-3-4-7(9(11)12)6(2)8(5)10/h3-4H,1-2H3,(H,11,12) |
| InChI Key | SNANINYFIFMJBX-UHFFFAOYSA-N |
| MDL Number | MFCD22570369 |
| Molecular Formula | C9H9BrO2 |
| Molecular Weight | 229.0706 |
| SMILES | CC1=C(C(=C(C=C1)C(=O)O)C)Br |
| Synonyms | 3-bromo-2,4-dimethylbenzoic acid,
1255206-85-9,
SCHEMBL286718,
SNANINYFIFMJBX-UHFFFAOYSA-N,
3-Bromo-2,4-dimethyl-benzoic acid,
ZINC96300505,
AKOS024226851,
MCULE-7055658073,
NE43390,
DA-13525,
FT-0727014,
Z1839480445,
151859-37-9,
|
| 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