≥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 | CN1C2=CC=CC=C2N(C1=C(C#N)C(=O)CCl)C |
|---|---|
| IUPAC Name | 4-chloro-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile |
| InChIKey | TXVLWCJETIWPJL-UHFFFAOYSA-N |
| INCHI | 1S/C13H12ClN3O/c1-16-10-5-3-4-6-11(10)17(2)13(16)9(8-15)12(18)7-14/h3-6H,7H2,1-2H3 |
| Molecular Weight | 261.700 |
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 | Benzimidazoles |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzimidazoles |
| Alternative Parents | Benzenoids Vinylogous amides Enones Alpha-chloroketones Acryloyl compounds Ketene acetals Nitriles Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzimidazole - Benzenoid - Alpha-haloketone - Alpha-chloroketone - Acryloyl-group - Enone - Vinylogous amide - Ketene acetal or derivatives - Ketone - Azacycle - Carbonitrile - Nitrile - Organic nitrogen compound - Organochloride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Alkyl halide - Alkyl chloride - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds). |
| External Descriptors | Not available |
| Molecular Weight | 261.700 g/mol |
|---|---|
| XLogP3 | 2.400 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Exact Mass | 261.067 Da |
| Monoisotopic Mass | 261.067 Da |
| Topological Polar Surface Area | 47.300 Ų |
| Heavy Atom Count | 18 |
| Formal Charge | 0 |
| Complexity | 417.000 |
| 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 |
