| CAS Number | 67648-15-1 |
| Catalog Number | AG00IBQP(AGN-PC-0NJ288) |
| Chemical Name | 3-chloro-2-ethylbenzoic acid |
| IUPAC Name | 3-chloro-2-ethylbenzoic acid |
| InChI | InChI=1S/C9H9ClO2/c1-2-6-7(9(11)12)4-3-5-8(6)10/h3-5H,2H2,1H3,(H,11,12) |
| InChI Key | WAJWCFNSNAGTIL-UHFFFAOYSA-N |
| MDL Number | MFCD18410965 |
| Molecular Formula | C9H9ClO2 |
| Molecular Weight | 184.6196 |
| SMILES | CCc1c(cccc1Cl)C(=O)O |
| Synonyms | 3-chloro-2-ethylbenzoic acid,
67648-15-1,
2-Ethyl-3-chlorobenzoic acid,
SCHEMBL9317962,
Benzoic acid, 3-chloro-2-ethyl-,
ZINC39233619,
AKOS022641819,
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| 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 |
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Certificate of Analysis
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