| CAS Number | 42044-90-6 |
| Catalog Number | AG01EVWH(AGN-PC-3H4822) |
| Chemical Name | 4-Chloro-3-ethylbenzoic acid |
| IUPAC Name | 4-chloro-3-ethylbenzoic acid |
| InChI | InChI=1S/C9H9ClO2/c1-2-6-5-7(9(11)12)3-4-8(6)10/h3-5H,2H2,1H3,(H,11,12) |
| InChI Key | FLBWHXRCPBTVTL-UHFFFAOYSA-N |
| MDL Number | MFCD11111064 |
| Molecular Formula | C9H9ClO2 |
| Molecular Weight | 184.6196 |
| SMILES | CCC1=C(Cl)C=CC(C(O)=O)=C1 |
| Synonyms | 4-Chloro-3-ethylbenzoic acid,
42044-90-6,
SCHEMBL13180335,
ZINC67802854,
AKOS006309012,
FS-5868,
Z-2816,
|
| Complexity | 170 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 184.029g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 184.619g/mol |
| Monoisotopic Mass | 184.029g/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