≥97% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Normal 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 | 488191568 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/488191568 |
| Canonical Smiles | C1C2=C(C=CC(=C2)C#N)C(=O)O1 |
| IUPAC Name | 1-oxo-3H-2-benzofuran-5-carbonitrile |
| InChIKey | XEEGWTLAFIZLSF-UHFFFAOYSA-N |
| INCHI | 1S/C9H5NO2/c10-4-6-1-2-8-7(3-6)5-12-9(8)11/h1-3H,5H2 |
| Isomeric SMILES | C1C2=C(C=CC(=C2)C#N)C(=O)O1 |
| WGK Germany | 3 |
| UN Number | 3439 |
| Molecular Weight | 159.14 |
| Reaxy-Rn | 124254 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=124254&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 |
| Class | Isocoumarans |
| Subclass | Isobenzofuranones |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phthalides |
| Alternative Parents | 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 | Phthalide - Benzenoid - Carboxylic acid ester - Lactone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carbonitrile - Oxacycle - Nitrile - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as phthalides. These are compounds containing a 3-hydrocarbylidene-2-benzofuran-1(3H)-one moiety,. |
| External Descriptors | Not available |
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 J1424032 | Certificate of Analysis | Apr 15, 2026 | C108039 |
| B2222112 | Certificate of Analysis | Dec 10, 2025 | C108039 |
| B2222537 | Certificate of Analysis | Dec 10, 2025 | C108039 |
| B2222543 | Certificate of Analysis | Dec 10, 2025 | C108039 |
| B2222545 | Certificate of Analysis | Dec 10, 2025 | C108039 |
| A2416153 | Certificate of Analysis | Nov 25, 2023 | C108039 |
| F2305993 | Certificate of Analysis | Jan 17, 2022 | C108039 |
| Solubility | Soluble in dimethylformamide |
|---|---|
| Melt Point(°C) | 201-205°C |
| Molecular Weight | 159.140 g/mol |
| XLogP3 | 0.500 |
| 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 | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
