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 | CCCCCCCCOC1=CC=C(C=C1)C(=O)OC2=CC(=C(C=C2Cl)Cl)Cl |
|---|---|
| IUPAC Name | (2,4,5-trichlorophenyl) 4-octoxybenzoate |
| InChIKey | ILQVFGUXJOSAJH-UHFFFAOYSA-N |
| INCHI | 1S/C21H23Cl3O3/c1-2-3-4-5-6-7-12-26-16-10-8-15(9-11-16)21(25)27-20-14-18(23)17(22)13-19(20)24/h8-11,13-14H,2-7,12H2,1H3 |
| Isomeric SMILES | CCCCCCCCOC1=CC=C(C=C1)C(=O)OC2=CC(=C(C=C2Cl)Cl)Cl |
| PubChem CID | 616208 |
| Molecular Weight | 429.76 |
| Reaxy-Rn | 8940833 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8940833&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Phenylpropanoids and polyketides |
| Class | Depsides and depsidones |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Depsides and depsidones |
| Alternative Parents | Phenol esters Benzoic acid esters Phenoxy compounds Phenol ethers Benzoyl derivatives Chlorobenzenes Alkyl aryl ethers Aryl chlorides Carboxylic acid esters Monocarboxylic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Depside backbone - Benzoate ester - Phenol ester - Benzoic acid or derivatives - Benzoyl - Phenoxy compound - Phenol ether - Alkyl aryl ether - Chlorobenzene - Halobenzene - Benzenoid - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Carboxylic acid ester - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Organochloride - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). |
| External Descriptors | Not available |
| Melt Point(°C) | 56 °C |
|---|---|
| Molecular Weight | 429.800 g/mol |
| XLogP3 | 8.600 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 11 |
| Exact Mass | 428.071 Da |
| Monoisotopic Mass | 428.071 Da |
| Topological Polar Surface Area | 35.500 Ų |
| Heavy Atom Count | 27 |
| Formal Charge | 0 |
| Complexity | 427.000 |
| 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 |
