≥98% 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 | COC(=O)C(C1=C(C=C(C=N1)C(F)(F)F)Cl)C(=O)OC |
|---|---|
| IUPAC Name | dimethyl 2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]propanedioate |
| InChIKey | HITBMJZLAOGWTA-UHFFFAOYSA-N |
| INCHI | 1S/C11H9ClF3NO4/c1-19-9(17)7(10(18)20-2)8-6(12)3-5(4-16-8)11(13,14)15/h3-4,7H,1-2H3 |
| Isomeric SMILES | COC(=O)C(C1=C(C=C(C=N1)C(F)(F)F)Cl)C(=O)OC |
| PubChem CID | 1490205 |
| Molecular Weight | 311.64 |
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 | Pyridines and derivatives |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pyridines and derivatives |
| Alternative Parents | Dicarboxylic acids and derivatives Aryl chlorides 1,3-dicarbonyl compounds Methyl esters Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Alkyl fluorides |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Aryl chloride - Aryl halide - Dicarboxylic acid or derivatives - Pyridine - 1,3-dicarbonyl compound - Heteroaromatic compound - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Organic oxide - Organopnictogen compound - Alkyl fluoride - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Alkyl halide - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as pyridines and derivatives. These are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. |
| External Descriptors | Not available |
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Molecular Weight | 311.640 g/mol |
|---|---|
| XLogP3 | 2.300 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 5 |
| Exact Mass | 311.017 Da |
| Monoisotopic Mass | 311.017 Da |
| Topological Polar Surface Area | 65.500 Ų |
| Heavy Atom Count | 20 |
| Formal Charge | 0 |
| Complexity | 361.000 |
| 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 |
![2-[3-Chloro-5-(trifluoromethyl)pyridinyl]-malonic acid dimethylester - ≥98% CAS No(477859-76-0) by Aladdin Scientific](https://www.aladdinsci.com/media/catalog/product/cache/207e23213cf636ccdef205098cf3c8a3/M/6/M699512.jpg)