≥98%(HPLC) for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C 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 | COC(=O)C=C1C(=O)N(C(=NC(=O)C2=C(C=C(C=C2)Cl)Cl)S1)C3=CC=C(C=C3)Cl |
|---|---|
| IUPAC Name | methyl (2E)-2-[3-(4-chlorophenyl)-2-(2,4-dichlorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate |
| InChIKey | SDGLYCKTPKZBGI-DALCUZTNSA-N |
| INCHI | 1S/C19H11Cl3N2O4S/c1-28-16(25)9-15-18(27)24(12-5-2-10(20)3-6-12)19(29-15)23-17(26)13-7-4-11(21)8-14(13)22/h2-9H,1H3/b15-9+,23-19? |
| Isomeric SMILES | COC(=O)/C=C/1\C(=O)N(C(=NC(=O)C2=C(C=C(C=C2)Cl)Cl)S1)C3=CC=C(C=C3)Cl |
| WGK Germany | 3 |
| Molecular Weight | 469.73 |
| Reaxy-Rn | 55058588 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=55058588&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 | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Halobenzoic acids and derivatives |
| Direct Parent | 4-halobenzoic acids and derivatives |
| Alternative Parents | 2-halobenzoic acids and derivatives Benzoyl derivatives Dichlorobenzenes Aryl chlorides Vinylogous halides Thiazolidines Methyl esters Enoate esters Isothioureas Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Monocarboxylic acids and derivatives Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 4-halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzoyl - 1,3-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Vinylogous halide - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Methyl ester - Thiazolidine - Carboxylic acid ester - Isothiourea - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the benzene ring. |
| External Descriptors | Not available |
| Solubility | Solvent:DMSO, Max Conc. mg/mL: 4.7, Max Conc. mM: 10 |
|---|---|
| Molecular Weight | 469.700 g/mol |
| XLogP3 | 5.500 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 4 |
| Exact Mass | 467.951 Da |
| Monoisotopic Mass | 467.951 Da |
| Topological Polar Surface Area | 101.000 Ų |
| Heavy Atom Count | 29 |
| Formal Charge | 0 |
| Complexity | 737.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 1 |
| Covalently-Bonded Unit Count | 1 |
