≥97% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C,Argon charged Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
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 | C1=CC(=C(C=C1S(=O)(=O)F)C(=O)O)Cl |
|---|---|
| IUPAC Name | 2-chloro-5-fluorosulfonylbenzoic acid |
| InChIKey | HXVUCIYXBTYQLK-UHFFFAOYSA-N |
| INCHI | 1S/C7H4ClFO4S/c8-6-2-1-4(14(9,12)13)3-5(6)7(10)11/h1-3H,(H,10,11) |
| Isomeric SMILES | C1=CC(=C(C=C1S(=O)(=O)F)C(=O)O)Cl |
| Alternate CAS | 21346-66-7 |
| PubChem CID | 88873 |
| Molecular Weight | 238.62 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
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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 | Halobenzoic acids and derivatives |
| Direct Parent | Halobenzoic acids |
| Alternative Parents | 2-halobenzoic acids Benzenesulfonyl compounds Benzoic acids 1-carboxy-2-haloaromatic compounds Benzoyl derivatives Chlorobenzenes Aryl chlorides Vinylogous halides Sulfonyls Sulfonyl fluorides Organosulfonic acids and derivatives Monocarboxylic acids and derivatives Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | 2-halobenzoic acid or derivatives - Halobenzoic acid - 2-halobenzoic acid - Benzoic acid - Benzenesulfonyl group - Benzoyl - 1-carboxy-2-haloaromatic compound - Chlorobenzene - Halobenzene - Aryl halide - Aryl chloride - Sulfonyl - Sulfonyl halide - Sulfonyl fluoride - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Vinylogous halide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organosulfur compound - Organohalogen compound - Organochloride - Organic oxide - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the benzene ring. |
| External Descriptors | Not available |
| Molecular Weight | 238.620 g/mol |
|---|---|
| XLogP3 | 2.000 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 2 |
| Exact Mass | 237.95 Da |
| Monoisotopic Mass | 237.95 Da |
| Topological Polar Surface Area | 79.800 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 323.000 |
| 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 |
