≥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 | 488189133 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/488189133 |
| Canonical Smiles | CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=CC=C2Br |
| IUPAC Name | (2-bromophenyl) 4-methylbenzenesulfonate |
| InChIKey | ZXJVRRGBOXUFSQ-UHFFFAOYSA-N |
| INCHI | 1S/C13H11BrO3S/c1-10-6-8-11(9-7-10)18(15,16)17-13-5-3-2-4-12(13)14/h2-9H,1H3 |
| Isomeric SMILES | CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=CC=C2Br |
| Molecular Weight | 327.19 |
| Reaxy-Rn | 3344110 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3344110&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 | Benzenesulfonate esters |
| Alternative Parents | p-Methylbenzenesulfonates Tosyl compounds Benzenesulfonyl compounds Arylsulfonic acids and derivatives Phenoxy compounds Bromobenzenes Organosulfonic acid esters Aryl bromides Sulfonyls Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzenesulfonate ester - P-methylbenzenesulfonate - Tosyl compound - Arylsulfonic acid or derivatives - Benzenesulfonyl group - Phenoxy compound - Bromobenzene - Halobenzene - Toluene - Organosulfonic acid ester - Aryl bromide - Aryl halide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organosulfur compound - Organooxygen compound - Organobromide - Organohalogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzenesulfonate esters. These are arenesulfonate esters that result from the formal condensation of the hydroxy group of an alcohol, enol, phenol or heteroarenol with benzenesulfonic acid. |
| External Descriptors | Not available |
| Melt Point(°C) | 76 °C |
|---|---|
| Molecular Weight | 327.200 g/mol |
| XLogP3 | 4.100 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Exact Mass | 325.961 Da |
| Monoisotopic Mass | 325.961 Da |
| Topological Polar Surface Area | 51.800 Ų |
| Heavy Atom Count | 18 |
| Formal Charge | 0 |
| Complexity | 355.000 |
| 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 |
A23301129