≥97% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C,Argon charged Ships Wet ice 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.
| Canonical Smiles | C1C2=C(C=CC=C2Cl)C(=O)O1 |
|---|---|
| IUPAC Name | 4-chloro-3H-2-benzofuran-1-one |
| InChIKey | PLBDNGRGWFOSCH-UHFFFAOYSA-N |
| INCHI | 1S/C8H5ClO2/c9-7-3-1-2-5-6(7)4-11-8(5)10/h1-3H,4H2 |
| Isomeric SMILES | C1C2=C(C=CC=C2Cl)C(=O)O1 |
| PubChem CID | 3040300 |
| Molecular Weight | 168.58 |
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 Aryl chlorides Lactones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Phthalide - Aryl chloride - Aryl halide - Benzenoid - Carboxylic acid ester - Lactone - Carboxylic acid derivative - Oxacycle - Monocarboxylic acid or derivatives - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organooxygen 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 |
| Molecular Weight | 168.570 g/mol |
|---|---|
| XLogP3 | 2.000 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Exact Mass | 167.998 Da |
| Monoisotopic Mass | 167.998 Da |
| Topological Polar Surface Area | 26.300 Ų |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Complexity | 181.000 |
| 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 |
K2524415