≥95% 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.
| ALogP | 1.2 |
|---|
| Canonical Smiles | C1C2=C(C(=CC=C2)[N+](=O)[O-])C(=O)O1 |
|---|---|
| IUPAC Name | 7-nitro-3H-2-benzofuran-1-one |
| InChIKey | BFIGXRQYMBKAIR-UHFFFAOYSA-N |
| INCHI | 1S/C8H5NO4/c10-8-7-5(4-13-8)2-1-3-6(7)9(11)12/h1-3H,4H2 |
| Isomeric SMILES | C1C2=C(C(=CC=C2)[N+](=O)[O-])C(=O)O1 |
| PubChem CID | 848528 |
| Molecular Weight | 179.13 |
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 | Nitroaromatic compounds Benzenoids Lactones Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Phthalide - Nitroaromatic compound - Benzenoid - Carboxylic acid ester - Lactone - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Oxacycle - Organonitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Organic nitrogen 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 |
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Molecular Weight | 179.130 g/mol |
|---|---|
| XLogP3 | 1.200 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 0 |
| Exact Mass | 179.022 Da |
| Monoisotopic Mass | 179.022 Da |
| Topological Polar Surface Area | 72.100 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 247.000 |
| 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 |
