≥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.
| Pubchem Sid | 504765978 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504765978 |
| Sonrisas canónicas | C1=CC=C2C(=C1)C(OC2=O)C#N |
| IUPAC Name | 3-oxo-1H-2-benzofuran-1-carbonitrile |
| InChIKey | PUIVIZQHTBRFTR-UHFFFAOYSA-N |
| INCHI | 1S/C9H5NO2/c10-5-8-6-3-1-2-4-7(6)9(11)12-8/h1-4,8H |
| Isómeros SMILES | C1=CC=C2C(=C1)C(OC2=O)C#N |
| WGK Alemania | 3 |
| Peso molecular | 159.14 |
| Reaxy-Rn | 4292885 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4292885&ln= |
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 | Benzofurans |
| Subclass | Benzofuranones |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzofuranones |
| Alternative Parents | Phthalides Benzenoids Lactones Carboxylic acid esters Oxacyclic compounds Nitriles Monocarboxylic acids and derivatives Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzofuranone - Phthalide - Isobenzofuranone - Isocoumaran - Benzenoid - Carboxylic acid ester - Lactone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Oxacycle - Organonitrogen compound - Organic oxide - Cyanide - Organic nitrogen compound - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as benzofuranones. These are organic compounds containing a benzene ring fused to a furanone. |
| External Descriptors | Not available |
| Peso molecular | 159.140 g/mol |
|---|---|
| XLogP3 | 1.000 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 0 |
| Exact Mass | 159.032 Da |
| Monoisotopic Mass | 159.032 Da |
| Topological Polar Surface Area | 50.100 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 252.000 |
| 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 |
H2325218