≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships 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 | COC1=C(C=CC(=C1)CN(C2=CC=C(C=C2)Cl)C3=NS(=O)(=O)C4=CC=CC=C43)O |
|---|---|
| IUPAC Name | 4-[(4-chloro-N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)methyl]-2-methoxyphenol |
| InChIKey | LLBKFKPRFUQJRF-UHFFFAOYSA-N |
| INCHI | 1S/C21H17ClN2O4S/c1-28-19-12-14(6-11-18(19)25)13-24(16-9-7-15(22)8-10-16)21-17-4-2-3-5-20(17)29(26,27)23-21/h2-12,25H,13H2,1H3 |
| Isomeric SMILES | COC1=C(C=CC(=C1)CN(C2=CC=C(C=C2)Cl)C3=NS(=O)(=O)C4=CC=CC=C43)O |
| PubChem CID | 1315582 |
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 | Phenols |
| Subclass | Methoxyphenols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Methoxyphenols |
| Alternative Parents | Benzothiazoles Phenoxy compounds Aniline and substituted anilines Anisoles Benzylamines Methoxybenzenes 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Chlorobenzenes Aryl chlorides Imidolactams Organosulfonic acids and derivatives Azacyclic compounds Amidines Organic oxides Organochlorides Organopnictogen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Methoxyphenol - 1,2-benzothiazole - Phenoxy compound - Anisole - Methoxybenzene - Aniline or substituted anilines - Benzylamine - Phenol ether - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Halobenzene - Chlorobenzene - Aryl chloride - Aryl halide - Imidolactam - Monocyclic benzene moiety - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Amidine - Azacycle - Organoheterocyclic compound - Ether - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. |
| External Descriptors | Not available |
| Molecular Weight | 428.900 g/mol |
|---|---|
| XLogP3 | 4.000 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 5 |
| Exact Mass | 428.06 Da |
| Monoisotopic Mass | 428.06 Da |
| Topological Polar Surface Area | 87.600 Ų |
| Heavy Atom Count | 29 |
| Formal Charge | 0 |
| Complexity | 702.000 |
| 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 |
![4-{[(4-Chlorophenyl)(1,1-dioxido-1,2-benzisothiazol-3-YL)amino]methyl}-2-methoxyphenol - ≥95% , CAS No.591242-71-6](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)