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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.
| Sonrisas canónicas | C1=CC(=CC(=C1)C(F)(F)F)C(=O)OCCN2C=C(C(=O)NC2=O)C#N |
|---|---|
| IUPAC Name | 2-(5-cyano-2,4-dioxopyrimidin-1-yl)ethyl 3-(trifluoromethyl)benzoate |
| InChIKey | LIRQVNQODGKWMK-UHFFFAOYSA-N |
| INCHI | 1S/C15H10F3N3O4/c16-15(17,18)11-3-1-2-9(6-11)13(23)25-5-4-21-8-10(7-19)12(22)20-14(21)24/h1-3,6,8H,4-5H2,(H,20,22,24) |
| Isómeros SMILES | C1=CC(=CC(=C1)C(F)(F)F)C(=O)OCCN2C=C(C(=O)NC2=O)C#N |
| PubChem CID | 1483603 |
| Peso molecular | 353.26 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Clase | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzoic acid esters |
| Alternative Parents | Trifluoromethylbenzenes Benzoyl derivatives Pyrimidones Hydropyrimidines Vinylogous amides Heteroaromatic compounds Ureas Carboxylic acid esters Lactams Azacyclic compounds Nitriles Monocarboxylic acids and derivatives Hydrocarbon derivatives Organofluorides Organooxygen compounds Organic oxides Alkyl fluorides Organopnictogen compounds |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Benzoate ester - Trifluoromethylbenzene - Benzoyl - Pyrimidone - Hydropyrimidine - Pyrimidine - Heteroaromatic compound - Vinylogous amide - Carboxylic acid ester - Lactam - Urea - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Alkyl halide - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Alkyl fluoride - Aromatic heteromonocyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. |
| External Descriptors | Not available |
| Peso molecular | 353.250 g/mol |
|---|---|
| XLogP3 | 1.600 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 5 |
| Exact Mass | 353.062 Da |
| Monoisotopic Mass | 353.062 Da |
| Topological Polar Surface Area | 99.500 Ų |
| Heavy Atom Count | 25 |
| Formal Charge | 0 |
| Complexity | 650.000 |
| 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-[5-cyano-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl]ethyl 3-(trifluoromethyl)benzenecarboxylate , CAS No.320420-10-8](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)