≥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=C(N1C2=C(C=C(C=C2)Cl)C(=O)O)C |
|---|---|
| IUPAC Name | 5-chloro-2-(2,5-dimethylpyrrol-1-yl)benzoic acid |
| InChIKey | ZUNYXBKRXNVRLI-UHFFFAOYSA-N |
| INCHI | 1S/C13H12ClNO2/c1-8-3-4-9(2)15(8)12-6-5-10(14)7-11(12)13(16)17/h3-7H,1-2H3,(H,16,17) |
| Isomeric SMILES | CC1=CC=C(N1C2=C(C=C(C=C2)Cl)C(=O)O)C |
| PubChem CID | 767153 |
| Molecular Weight | 249.69 |
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 | Organoheterocyclic compounds |
| Class | Pyrroles |
| Subclass | Substituted pyrroles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpyrroles |
| Alternative Parents | 3-halobenzoic acids Halobenzoic acids Benzoic acids Benzoyl derivatives Chlorobenzenes Aryl chlorides Vinylogous amides Heteroaromatic compounds Carboxylic acids Azacyclic compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Organochlorides Organonitrogen compounds Organooxygen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 1-phenylpyrrole - Halobenzoic acid - 3-halobenzoic acid - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Vinylogous amide - Azacycle - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organopnictogen compound - Organohalogen compound - Organochloride - 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 | 249.690 g/mol |
|---|---|
| XLogP3 | 3.300 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Exact Mass | 249.056 Da |
| Monoisotopic Mass | 249.056 Da |
| Topological Polar Surface Area | 42.200 Ų |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Complexity | 287.000 |
| 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 |
