≥97% 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 | CC1=CC(=O)OC2=C1C=CC(=C2)OCC(=O)O |
|---|---|
| IUPAC Name | 2-(4-methyl-2-oxochromen-7-yl)oxyacetic acid |
| InChIKey | SGCOMUOACCXIKH-UHFFFAOYSA-N |
| INCHI | 1S/C12H10O5/c1-7-4-12(15)17-10-5-8(2-3-9(7)10)16-6-11(13)14/h2-5H,6H2,1H3,(H,13,14) |
| Isomeric SMILES | CC1=CC(=O)OC2=C1C=CC(=C2)OCC(=O)O |
| Molecular Weight | 234.21 |
| Reaxy-Rn | 237125 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=237125&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 | Phenylpropanoids and polyketides |
| Class | Coumarins and derivatives |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Coumarins and derivatives |
| Alternative Parents | Phenoxyacetic acid derivatives 1-benzopyrans Pyranones and derivatives Alkyl aryl ethers Heteroaromatic compounds Lactones Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Coumarin - Phenoxyacetate - Benzopyran - 1-benzopyran - Alkyl aryl ether - Pyranone - Benzenoid - Pyran - Heteroaromatic compound - Lactone - Carboxylic acid derivative - Carboxylic acid - Ether - Oxacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organooxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). |
| External Descriptors | Not available |
| Boil Point(°C) | ~458.5° C at 760 mmHg (Predicted) |
|---|---|
| Melt Point(°C) | 206-208° C (lit.) |
| Molecular Weight | 234.200 g/mol |
| XLogP3 | 1.800 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 3 |
| Exact Mass | 234.053 Da |
| Monoisotopic Mass | 234.053 Da |
| Topological Polar Surface Area | 72.800 Ų |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Complexity | 360.000 |
| 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 |
