≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C,Protected from light Ships Wet ice 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 | CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=C(C=C(C(=C4C(=O)O)Cl)C(=O)[O-])Cl |
|---|---|
| IUPAC Name | 3-carboxy-2,5-dichloro-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate |
| InChIKey | KWFRWLVSVLQCPR-UHFFFAOYSA-N |
| INCHI | 1S/C25H20Cl2N2O5/c1-28(2)12-5-7-14-18(9-12)34-19-10-13(29(3)4)6-8-15(19)20(14)21-17(26)11-16(24(30)31)23(27)22(21)25(32)33/h5-11H,1-4H3,(H-,30,31,32,33) |
| Isomeric SMILES | CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=C(C=C(C(=C4C(=O)O)Cl)C(=O)[O-])Cl |
| PubChem CID | 91827773 |
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 | Benzopyrans |
| Subclass | 1-benzopyrans |
| Intermediate Tree Nodes | Dibenzopyrans |
| Direct Parent | Xanthenes |
| Alternative Parents | M-phthalic acid and derivatives Dichlorobenzoic acids 2-halobenzoic acids 3-halobenzoic acids Halobenzoic acids 1-carboxy-2-haloaromatic compounds Benzoyl derivatives Dialkylarylamines Dichlorobenzenes Aryl chlorides Vinylogous halides Secondary ketimines Heteroaromatic compounds Carboxylic acid salts Amino acids Oxacyclic compounds Organic salts Organic zwitterions Organochlorides Organooxygen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Xanthene - Meta_phthalic_acid - 2,5-dichlorobenzoic acid - 2-halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 2-halobenzoic acid - 3-halobenzoic acid - Halobenzoic acid - Benzoic acid or derivatives - Benzoic acid - Tertiary aliphatic/aromatic amine - 1-carboxy-2-haloaromatic compound - Dialkylarylamine - Benzoyl - 1,4-dichlorobenzene - Halobenzene - Chlorobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Secondary ketimine - Vinylogous halide - Heteroaromatic compound - Tertiary amine - Amino acid or derivatives - Carboxylic acid salt - Amino acid - Carboxylic acid derivative - Carboxylic acid - Oxacycle - Amine - Organochloride - Organic zwitterion - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organic salt - Organohalogen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring. |
| External Descriptors | Not available |
| Molecular Weight | 499.300 g/mol |
|---|---|
| XLogP3 | 4.400 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 3 |
| Exact Mass | 498.075 Da |
| Monoisotopic Mass | 498.075 Da |
| Topological Polar Surface Area | 92.900 Ų |
| Heavy Atom Count | 34 |
| Formal Charge | 0 |
| Complexity | 948.000 |
| 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 |
