≥98% 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 | 488185845 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/488185845 |
| Canonical Smiles | C1=CC=C(C=C1)NC2=CC=C(C=C2)S(=O)(=O)[O-].C1=CC=C(C=C1)NC2=CC=C(C=C2)S(=O)(=O)[O-].[Ba+2] |
| IUPAC Name | 4-anilinobenzenesulfonate;barium(2+) |
| InChIKey | IVCNVXFNTKXMCA-UHFFFAOYSA-L |
| INCHI | 1S/2C12H11NO3S.Ba/c2*14-17(15,16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10;/h2*1-9,13H,(H,14,15,16);/q;;+2/p-2 |
| Isomeric SMILES | C1=CC=C(C=C1)NC2=CC=C(C=C2)S(=O)(=O)[O-].C1=CC=C(C=C1)NC2=CC=C(C=C2)S(=O)(=O)[O-].[Ba+2] |
| WGK Germany | 1 |
| UN Number | 1564 |
| Molecular Weight | 633.88 |
| Beilstein | 3795146 |
| Reaxy-Rn | 3795146 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3795146&ln= |
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 | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzenesulfonic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzenesulfonic acids and derivatives |
| Alternative Parents | Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Aniline and substituted anilines Sulfonyls Organosulfonic acids Secondary amines Organopnictogen compounds Organic salts Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Not available |
| Substituents | Benzenesulfonate - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Benzenesulfonyl group - Aniline or substituted anilines - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Secondary amine - Amine - Hydrocarbon derivative - Organic salt - Organic nitrogen compound - Organosulfur compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring. |
| 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 |
|---|---|---|---|
 I2320121 | Certificate of Analysis | Jul 25, 2023 | B109068 |
| I2320122 | Certificate of Analysis | Jul 25, 2023 | B109068 |
| A2331191 | Certificate of Analysis | Feb 03, 2023 | B109068 |
| A2331189 | Certificate of Analysis | Feb 02, 2023 | B109068 |
| A2310509 | Certificate of Analysis | Jan 16, 2023 | B109068 |
| K2216042 | Certificate of Analysis | Nov 29, 2022 | B109068 |
| K2216129 | Certificate of Analysis | Nov 29, 2022 | B109068 |
| K2216205 | Certificate of Analysis | Nov 29, 2022 | B109068 |
| K2216238 | Certificate of Analysis | Nov 29, 2022 | B109068 |
| K2216109 | Certificate of Analysis | Nov 21, 2022 | B109068 |
| K2216181 | Certificate of Analysis | Nov 21, 2022 | B109068 |
| K2216237 | Certificate of Analysis | Nov 21, 2022 | B109068 |
| K2216165 | Certificate of Analysis | Nov 18, 2022 | B109068 |
| Solubility | It is moderate soluble in water. |
|---|---|
| Sensitivity | Light sensitive. |
| Melt Point(°C) | 300°C |
| Molecular Weight | 633.900 g/mol |
| XLogP3 | |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 4 |
| Exact Mass | 633.982 Da |
| Monoisotopic Mass | 633.982 Da |
| Topological Polar Surface Area | 155.000 Ų |
| Heavy Atom Count | 35 |
| Formal Charge | 0 |
| Complexity | 309.000 |
| 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 | 3 |
