| Canonical Smiles | CN1C2=C(C=C(C=C2)Cl)N=C1C=O |
|---|---|
| IUPAC Name | 5-chloro-1-methylbenzimidazole-2-carbaldehyde |
| InChIKey | LIJXFEZWIFQFLT-UHFFFAOYSA-N |
| INCHI | 1S/C9H7ClN2O/c1-12-8-3-2-6(10)4-7(8)11-9(12)5-13/h2-5H,1H3 |
| Isomeric SMILES | CN1C2=C(C=C(C=C2)Cl)N=C1C=O |
| PubChem CID | 45078057 |
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 | Aryl-aldehydes N-substituted imidazoles Benzenoids Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzimidazole - Aryl-aldehyde - Aryl chloride - Aryl halide - N-substituted imidazole - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Azacycle - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Aldehyde - Organic oxygen compound - Organooxygen compound - Organic nitrogen compound - 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 | 194.620 g/mol |
|---|---|
| XLogP3 | 2.200 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Exact Mass | 194.025 Da |
| Monoisotopic Mass | 194.025 Da |
| Topological Polar Surface Area | 34.900 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 212.000 |
| 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 |
