≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships 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 | CCOC(=O)C1=CC(=CN1C)C(=O)C2=CC=CC=C2C(=O)O |
|---|---|
| IUPAC Name | 2-(5-ethoxycarbonyl-1-methylpyrrole-3-carbonyl)benzoic acid |
| InChIKey | NSBVSILGKAWZDW-UHFFFAOYSA-N |
| INCHI | 1S/C16H15NO5/c1-3-22-16(21)13-8-10(9-17(13)2)14(18)11-6-4-5-7-12(11)15(19)20/h4-9H,3H2,1-2H3,(H,19,20) |
| Isomeric SMILES | CCOC(=O)C1=CC(=CN1C)C(=O)C2=CC=CC=C2C(=O)O |
| PubChem CID | 2764448 |
| Molecular Weight | 301.3 |
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 | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones - Aryl ketones - Phenylketones |
| Direct Parent | Aryl-phenylketones |
| Alternative Parents | Benzoic acids Pyrrole carboxylic acids and derivatives Benzoyl derivatives N-methylpyrroles Dicarboxylic acids and derivatives Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Aryl-phenylketone - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Pyrrole-2-carboxylic acid or derivatives - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - N-methylpyrrole - Substituted pyrrole - Benzenoid - Heteroaromatic compound - Pyrrole - Vinylogous amide - Carboxylic acid ester - Azacycle - Carboxylic acid - Carboxylic acid derivative - Organoheterocyclic compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group. |
| External Descriptors | Not available |
| Melt Point(°C) | 183-186° |
|---|---|
| Molecular Weight | 301.290 g/mol |
| XLogP3 | 2.100 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 6 |
| Exact Mass | 301.095 Da |
| Monoisotopic Mass | 301.095 Da |
| Topological Polar Surface Area | 85.600 Ų |
| Heavy Atom Count | 22 |
| Formal Charge | 0 |
| Complexity | 450.000 |
| 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 |
