≥97% 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.
| Sonrisas canónicas | CN1C(=NC=N1)C=C2C3=C(C=C(C=C3[N+](=O)[O-])F)C(=O)O2 |
|---|---|
| IUPAC Name | (3Z)-6-fluoro-3-[(2-methyl-1,2,4-triazol-3-yl)methylidene]-4-nitro-2-benzofuran-1-one |
| InChIKey | IHYDPJKFRHSULT-WTKPLQERSA-N |
| INCHI | 1S/C12H7FN4O4/c1-16-10(14-5-15-16)4-9-11-7(12(18)21-9)2-6(13)3-8(11)17(19)20/h2-5H,1H3/b9-4- |
| Isómeros SMILES | CN1C(=NC=N1)/C=C\2/C3=C(C=C(C=C3[N+](=O)[O-])F)C(=O)O2 |
| PubChem CID | 53353509 |
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 |
| Clase | Isocoumarans |
| Subclass | Isobenzofuranones |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Isobenzofuranones |
| Alternative Parents | Nitroaromatic compounds Aryl fluorides Benzenoids Triazoles Enol esters Heteroaromatic compounds Lactones Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Oxacyclic compounds Organic oxoazanium compounds Organofluorides Organonitrogen compounds Hydrocarbon derivatives Organooxygen compounds Organic oxides Organopnictogen compounds Organic salts Organic zwitterions |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Isobenzofuranone - Nitroaromatic compound - Aryl fluoride - Aryl halide - Benzenoid - Azole - Enol ester - 1,2,4-triazole - Heteroaromatic compound - Organic nitro compound - Carboxylic acid ester - Lactone - C-nitro compound - Azacycle - Oxacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Organic oxoazanium - Organic oxide - Organofluoride - Organonitrogen compound - Organohalogen compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Organic zwitterion - Organopnictogen compound - Organic salt - Hydrocarbon derivative - Aromatic heteropolycyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as isobenzofuranones. These are compounds containing a 2-benzofuran moiety that carries an oxo group at the 1 position. |
| External Descriptors | Not available |
| Peso molecular | 290.210 g/mol |
|---|---|
| XLogP3 | 1.500 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 1 |
| Exact Mass | 290.045 Da |
| Monoisotopic Mass | 290.045 Da |
| Topological Polar Surface Area | 103.000 Ų |
| Heavy Atom Count | 21 |
| Formal Charge | 0 |
| Complexity | 494.000 |
| 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 |
