≥95% 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 | COC(=O)C1=CC=C(C=C1)N2C(=O)C=CC2=O |
|---|---|
| IUPAC Name | methyl 4-(2,5-dioxopyrrol-1-yl)benzoate |
| InChIKey | MCQKOFWQPCQEBG-UHFFFAOYSA-N |
| INCHI | 1S/C12H9NO4/c1-17-12(16)8-2-4-9(5-3-8)13-10(14)6-7-11(13)15/h2-7H,1H3 |
| Isomeric SMILES | COC(=O)C1=CC=C(C=C1)N2C(=O)C=CC2=O |
| Molecular Weight | 231.207 |
| Reaxy-Rn | 197149 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=197149&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Acylaminobenzoic acid and derivatives |
| Alternative Parents | Phenylpyrrolines Benzoic acid esters Benzoyl derivatives Maleimides N-substituted carboxylic acid imides Pyrroles Methyl esters Dicarboximides Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Acylaminobenzoic acid or derivatives - 1-phenylpyrroline - Benzoate ester - Benzoyl - Maleimide - Carboxylic acid imide, n-substituted - Carboxylic acid imide - Dicarboximide - Pyrrole - Pyrroline - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Organic oxygen compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated. |
| External Descriptors | Not available |
| Refractive Index | n20D1.61 (Predicted) |
|---|---|
| Boil Point(°C) | ~396.7° C at 760 mmHg (Predicted) |
| Melt Point(°C) | 182.93° C (Predicted) |
| Molecular Weight | 231.200 g/mol |
| XLogP3 | 0.900 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Exact Mass | 231.053 Da |
| Monoisotopic Mass | 231.053 Da |
| Topological Polar Surface Area | 63.700 Ų |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Complexity | 362.000 |
| 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 |
