for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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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.
| 정식 스마일 | C1=CC=C2C(=C1)C(=CC(=O)O)OC2=O |
|---|---|
| IUPAC Name | (2Z)-2-(3-oxo-2-benzofuran-1-ylidene)acetic acid |
| InChIKey | XKMGDVJBAWUUDZ-YVMONPNESA-N |
| INCHI | 1S/C10H6O4/c11-9(12)5-8-6-3-1-2-4-7(6)10(13)14-8/h1-5H,(H,11,12)/b8-5- |
| 이성체 SMILES | C1=CC=C2C(=C1)/C(=C/C(=O)O)/OC2=O |
| PubChem CID | 736767 |
| 분자량 | 190.157 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| 분류 | Isocoumarans |
| Subclass | Isobenzofuranones |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Isobenzofuranones |
| Alternative Parents | Dicarboxylic acids and derivatives Benzenoids Enol esters Lactones Oxacyclic compounds Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Isobenzofuranone - Benzenoid - Dicarboxylic acid or derivatives - Enol ester - Lactone - Carboxylic acid ester - Oxacycle - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic heteropolycyclic compound |
| 설명 | 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 |
| 분자량 | 190.150 g/mol |
|---|---|
| XLogP3 | 1.200 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 1 |
| Exact Mass | 190.027 Da |
| Monoisotopic Mass | 190.027 Da |
| Topological Polar Surface Area | 63.600 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 305.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 1 |
| Covalently-Bonded Unit Count | 1 |
