≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads 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(=C(N1C2=CC=C(C=C2)C(=O)O)C)/C=C(\C#N)/C(=O)NC3=CC(=CC=C3)Br |
|---|---|
| IUPAC Name | 4-[3-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid |
| InChIKey | WQCMDUBFZYCGMI-WOJGMQOQSA-N |
| INCHI | 1S/C23H18BrN3O3/c1-14-10-17(15(2)27(14)21-8-6-16(7-9-21)23(29)30)11-18(13-25)22(28)26-20-5-3-4-19(24)12-20/h3-12H,1-2H3,(H,26,28)(H,29,30)/b18-11+ |
| Molecular Weight | 464.300 |
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 | Organoheterocyclic compounds |
| Class | Pyrroles |
| Subclass | Substituted pyrroles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpyrroles |
| Alternative Parents | Anilides Benzoic acids Benzoyl derivatives N-arylamides Bromobenzenes Aryl bromides Heteroaromatic compounds Secondary carboxylic acid amides Carboxylic acids Nitriles Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Carbonyl compounds Organic oxides Organobromides Organopnictogen compounds |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 1-phenylpyrrole - Benzoic acid or derivatives - Benzoic acid - Anilide - N-arylamide - Benzoyl - Halobenzene - Bromobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Nitrile - Carbonitrile - Monocarboxylic acid or derivatives - Carboxylic acid - Azacycle - Organic nitrogen compound - Organohalogen compound - Organobromide - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond. |
| External Descriptors | Not available |
| Molecular Weight | 464.300 g/mol |
|---|---|
| XLogP3 | 5.100 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 5 |
| Exact Mass | 463.053 Da |
| Monoisotopic Mass | 463.053 Da |
| Topological Polar Surface Area | 95.100 Ų |
| Heavy Atom Count | 30 |
| Formal Charge | 0 |
| Complexity | 722.000 |
| 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 |
![4-[3-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid - ≥98% CAS No(359600-10-5) by Aladdin Scientific](https://www.aladdinsci.com/media/catalog/product/cache/207e23213cf636ccdef205098cf3c8a3/E/9/E976198.jpg)