≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature,Argon charged,Desiccated,Cool 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 | C1=CC(=CC=C1C2=C(C(=C(N2)C(F)(F)F)Br)C#N)Cl |
|---|---|
| IUPAC Name | 4-bromo-2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile |
| InChIKey | XNFIRYXKTXAHAC-UHFFFAOYSA-N |
| INCHI | 1S/C12H5BrClF3N2/c13-9-8(5-18)10(19-11(9)12(15,16)17)6-1-3-7(14)4-2-6/h1-4,19H |
| Isomeric SMILES | C1=CC(=CC=C1C2=C(C(=C(N2)C(F)(F)F)Br)C#N)Cl |
| WGK Germany | 3 |
| PubChem CID | 183559 |
| Molecular Weight | 349.53 |
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 | Chlorobenzenes Aryl chlorides Aryl bromides Heteroaromatic compounds Nitriles Azacyclic compounds Organopnictogen compounds Organofluorides Organochlorides Organobromides Hydrocarbon derivatives Alkyl fluorides |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 2-phenylpyrrole - Chlorobenzene - Halobenzene - Aryl bromide - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Nitrile - Carbonitrile - Azacycle - Organofluoride - Organochloride - Organobromide - Organohalogen compound - Organopnictogen compound - Organic nitrogen compound - Alkyl fluoride - Organonitrogen compound - Hydrocarbon derivative - Alkyl halide - 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 |
| Sensitivity | Air sensitive |
|---|---|
| Molecular Weight | 349.530 g/mol |
| XLogP3 | 4.300 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 1 |
| Exact Mass | 347.928 Da |
| Monoisotopic Mass | 347.928 Da |
| Topological Polar Surface Area | 39.600 Ų |
| Heavy Atom Count | 19 |
| Formal Charge | 0 |
| Complexity | 373.000 |
| 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 |
