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.
3-(4-Chlorobenzal)phthalide is a stilbene-related benzalphthalide derivative with with potential anti-HIV and leishmanicidal activity. It has anxiolytic effects and maybe useful in the development of a non-benzodiazepinic and non-nitrogenated antianxiety agents. An impurity arising in the synthesis of azelastine (A808250).
| Canonical Smiles | C1=CC=C2C(=C1)C(=CC3=CC=C(C=C3)Cl)OC2=O |
|---|---|
| IUPAC Name | 3-[(4-chlorophenyl)methylidene]-2-benzofuran-1-one |
| InChIKey | OHRFHJYUEWVXBD-UHFFFAOYSA-N |
| INCHI | 1S/C15H9ClO2/c16-11-7-5-10(6-8-11)9-14-12-3-1-2-4-13(12)15(17)18-14/h1-9H |
| Isomeric SMILES | C1=CC=C2C(=C1)C(=CC3=CC=C(C=C3)Cl)OC2=O |
| Molecular Weight | 256.68 |
| Reaxy-Rn | 13903 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13903&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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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 | Isobenzofuranones |
| Alternative Parents | Chlorobenzenes Aryl chlorides Enol esters Lactones Oxacyclic compounds Monocarboxylic acids and derivatives Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Isobenzofuranone - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Enol ester - Carboxylic acid ester - Lactone - Carboxylic acid derivative - Oxacycle - Monocarboxylic acid or derivatives - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organochloride - Organohalogen compound - Organic oxide - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as isobenzofuranones. These are compounds containing a 2-benzofuran moiety that carries an oxo group at the 1 position. |
| External Descriptors | Not available |
| Melt Point(°C) | 156° C |
|---|---|
| Molecular Weight | 256.680 g/mol |
| XLogP3 | 4.100 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Exact Mass | 256.029 Da |
| Monoisotopic Mass | 256.029 Da |
| Topological Polar Surface Area | 26.300 Ų |
| Heavy Atom Count | 18 |
| Formal Charge | 0 |
| Complexity | 356.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 1 |
| The total count of all stereochemical bonds | 1 |
| Covalently-Bonded Unit Count | 1 |
