| CAS Number | 741698-92-0 |
| Catalog Number | AG00FF5F(AGN-PC-03YO6X) |
| Chemical Name | 4-Bromo-3-ethylbenzoic acid |
| IUPAC Name | 4-bromo-3-ethylbenzoic acid |
| InChI | InChI=1S/C9H9BrO2/c1-2-6-5-7(9(11)12)3-4-8(6)10/h3-5H,2H2,1H3,(H,11,12) |
| InChI Key | ACIPPYAWWAWDOL-UHFFFAOYSA-N |
| MDL Number | MFCD18410377 |
| Molecular Formula | C9H9BrO2 |
| Molecular Weight | 229.0706 |
| SMILES | CCC1=C(Br)C=CC(C(O)=O)=C1 |
| Synonyms | 4-Bromo-3-ethylbenzoic acid,
741698-92-0,
SCHEMBL1176410,
ACIPPYAWWAWDOL-UHFFFAOYSA-N,
Benzoic acid, 4-bromo-3-ethyl-,
ZINC39102863,
4-BROMO-3-ETHYL-BENZOIC ACID,
AKOS027321281,
FS-5925,
FT-0754990,
Z1741973626,
Benzoicacid,4-bromo-3-ethyl-,
Benzoic acid, 4-bromo-3-ethyl- (9CI),
|
| Complexity | 170 |
| 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 | 2 |
| 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