≥98% 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.
| Canonical Smiles | C1C2=C(C(=CC=C2)Cl)C(=O)O1 |
|---|---|
| IUPAC Name | 7-chloro-3H-2-benzofuran-1-one |
| InChIKey | LLKCTHJTJUDDMG-UHFFFAOYSA-N |
| INCHI | 1S/C8H5ClO2/c9-6-3-1-2-5-4-11-8(10)7(5)6/h1-3H,4H2 |
| Isomeric SMILES | C1C2=C(C(=CC=C2)Cl)C(=O)O1 |
| Molecular Weight | 168.58 |
| Reaxy-Rn | 133241 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=133241&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 Aryl chlorides Vinylogous halides 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 - Vinylogous halide - Carboxylic acid ester - Lactone - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Oxacycle - Organooxygen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - 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 |
J2517541