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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 | CC1=CC2=C(C(C(=C(O2)N)C#N)C3=C(C=CC=C3Cl)F)C(=O)O1 |
|---|---|
| IUPAC Name | 2-amino-4-(2-chloro-6-fluorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile |
| InChIKey | CHZLLSSWQZIJFJ-UHFFFAOYSA-N |
| INCHI | 1S/C16H10ClFN2O3/c1-7-5-11-14(16(21)22-7)12(8(6-19)15(20)23-11)13-9(17)3-2-4-10(13)18/h2-5,12H,20H2,1H3 |
| Isómeros SMILES | CC1=CC2=C(C(C(=C(O2)N)C#N)C3=C(C=CC=C3Cl)F)C(=O)O1 |
| PubChem CID | 3122229 |
| Peso molecular | 332.72 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Clase | Pyrans |
| Subclass | Pyranones and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pyranones and derivatives |
| Alternative Parents | Fluorobenzenes Chlorobenzenes Aryl fluorides Aryl chlorides Vinylogous esters Heteroaromatic compounds Lactones Ketene acetals Oxacyclic compounds Nitriles Organopnictogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Chlorobenzene - Fluorobenzene - Halobenzene - Pyranone - Aryl chloride - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Vinylogous ester - Ketene acetal or derivatives - Lactone - Oxacycle - Carbonitrile - Nitrile - Organic nitrogen compound - Organohalogen compound - Organochloride - Organofluoride - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Cyanide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Aromatic heteropolycyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as pyranones and derivatives. These are compounds containing a pyran ring which bears a ketone. |
| External Descriptors | Not available |
| Peso molecular | 332.710 g/mol |
|---|---|
| XLogP3 | 3.000 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 1 |
| Exact Mass | 332.036 Da |
| Monoisotopic Mass | 332.036 Da |
| Topological Polar Surface Area | 85.300 Ų |
| Heavy Atom Count | 23 |
| Formal Charge | 0 |
| Complexity | 703.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
![4H,5H-Pyrano[4,3-b]pyran-3-carbonitrile, 2-amino-4-(2-chloro-6-fluorophenyl)-7-methyl-5-oxo- , CAS No.220986-38-9](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)