for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CCS(=O)(=O)C1=C(C(=C(C=C1)C(=O)O)Cl)Cl |
|---|---|
| IUPAC Name | 2,3-dichloro-4-ethylsulfonylbenzoic acid |
| InChIKey | VTMRWQTZIFUPPE-UHFFFAOYSA-N |
| INCHI | 1S/C9H8Cl2O4S/c1-2-16(14,15)6-4-3-5(9(12)13)7(10)8(6)11/h3-4H,2H2,1H3,(H,12,13) |
| Isomeric SMILES | CCS(=O)(=O)C1=C(C(=C(C=C1)C(=O)O)Cl)Cl |
| Molecular Weight | 283.13 |
| Reaxy-Rn | 13641762 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13641762&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Benzoic acids |
| Direct Parent | Dichlorobenzoic acids |
| Alternative Parents | Halobenzoic acids 3-halobenzoic acids 2-halobenzoic acids Benzenesulfonyl compounds Dichlorobenzenes Benzoyl derivatives 1-carboxy-2-haloaromatic compounds Aryl chlorides Vinylogous halides Sulfones Monocarboxylic acids and derivatives Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | 2,3-dichlorobenzoic acid - 2-halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Halobenzoic acid - 3-halobenzoic acid - 2-halobenzoic acid - Benzenesulfonyl group - Benzoyl - 1,2-dichlorobenzene - 1-carboxy-2-haloaromatic compound - Chlorobenzene - Halobenzene - Aryl halide - Aryl chloride - Sulfonyl - Sulfone - Vinylogous halide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organochloride - Organooxygen compound - Hydrocarbon derivative - Organosulfur compound - Organic oxygen compound - Organohalogen compound - Organic oxide - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as dichlorobenzoic acids. These are benzoic acids having two chlorine atoms attached to the carboxylated benzene ring. |
| External Descriptors | Not available |
| Molecular Weight | 283.130 g/mol |
|---|---|
| XLogP3 | 2.300 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Exact Mass | 281.952 Da |
| Monoisotopic Mass | 281.952 Da |
| Topological Polar Surface Area | 79.800 Ų |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 362.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
