≥70% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Normal 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.
| Pubchem Sid | 488201598 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/488201598 |
| Canonical Smiles | C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC(=C(C=C3)O)Cl)C4=CC(=C(C=C4)[O-])Cl.[Na+] |
| IUPAC Name | sodium;2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenolate |
| InChIKey | YQDIGZFHHZGTEF-UHFFFAOYSA-M |
| INCHI | 1S/C19H12Cl2O5S.Na/c20-14-9-11(5-7-16(14)22)19(12-6-8-17(23)15(21)10-12)13-3-1-2-4-18(13)27(24,25)26-19;/h1-10,22-23H;/q;+1/p-1 |
| Isomeric SMILES | C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC(=C(C=C3)O)Cl)C4=CC(=C(C=C4)[O-])Cl.[Na+] |
| WGK Germany | 3 |
| Molecular Weight | 445.25 |
| Beilstein | 19(2)104 |
| Reaxy-Rn | 10227284 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Benzofurans |
| Subclass | Benzofuranones |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzofuranones |
| Alternative Parents | Phthalides Benzoxathioles O-chlorophenols Phenoxides 1-hydroxy-2-unsubstituted benzenoids Chlorobenzenes Organosulfonic acid esters Aryl chlorides Oxacyclic compounds Organic metal halides Organooxygen compounds Hydrocarbon derivatives Organic oxides Organic sodium salts Organochlorides Organic cations |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzofuranone - Phthalide - Benzoxathiole - 2-halophenol - 2-chlorophenol - 1-hydroxy-2-unsubstituted benzenoid - Chlorobenzene - Halobenzene - Phenol - Phenoxide - Organosulfonic acid ester - Benzenoid - Monocyclic benzene moiety - Aryl chloride - Aryl halide - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Oxacycle - Organic alkali metal salt - Organic metal halide - Hydrocarbon derivative - Organic sodium salt - Organic oxide - Organohalogen compound - Organochloride - Organooxygen compound - Organic oxygen compound - Organic salt - Organic cation - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzofuranones. These are organic compounds containing a benzene ring fused to a furanone. |
| External Descriptors | Not available |
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 L2510230 | Certificate of Analysis | Nov 13, 2025 | C109485 |
| L2510231 | Certificate of Analysis | Nov 13, 2025 | C109485 |
| A2514447 | Certificate of Analysis | Jan 06, 2025 | C109485 |
| A2514450 | Certificate of Analysis | Jan 06, 2025 | C109485 |
| A2514451 | Certificate of Analysis | Jan 06, 2025 | C109485 |
| A2514452 | Certificate of Analysis | Jan 06, 2025 | C109485 |
| C2511743 | Certificate of Analysis | Jan 06, 2025 | C109485 |
| C23211016 | Certificate of Analysis | Dec 12, 2024 | C109485 |
| K2116308 | Certificate of Analysis | Aug 09, 2023 | C109485 |
| K2116311 | Certificate of Analysis | Aug 09, 2023 | C109485 |
| C1812073 | Certificate of Analysis | Aug 02, 2023 | C109485 |
| C1812054 | Certificate of Analysis | Aug 02, 2023 | C109485 |
| Molecular Weight | 445.200 g/mol |
|---|---|
| XLogP3 | |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 2 |
| Exact Mass | 443.96 Da |
| Monoisotopic Mass | 443.96 Da |
| Topological Polar Surface Area | 95.000 Ų |
| Heavy Atom Count | 28 |
| Formal Charge | 0 |
| Complexity | 659.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 2 |
