| ALogP | 1.8 |
|---|
| Canonical Smiles | C1=CC(=C(C=C1N2C=CN=C2)Cl)C=O |
|---|---|
| IUPAC Name | 2-chloro-4-imidazol-1-ylbenzaldehyde |
| InChIKey | BUUCGRMFXGLDNV-UHFFFAOYSA-N |
| INCHI | 1S/C10H7ClN2O/c11-10-5-9(2-1-8(10)6-14)13-4-3-12-7-13/h1-7H |
| Isomeric SMILES | C1=CC(=C(C=C1N2C=CN=C2)Cl)C=O |
| PubChem CID | 21251659 |
| Molecular Weight | 206.63 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Azoles |
| Subclass | Imidazoles |
| Intermediate Tree Nodes | Substituted imidazoles |
| Direct Parent | Phenylimidazoles |
| Alternative Parents | Benzoyl derivatives Benzaldehydes Chlorobenzenes N-substituted imidazoles Aryl chlorides Vinylogous halides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 1-phenylimidazole - Benzaldehyde - Benzoyl - Aryl-aldehyde - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - N-substituted imidazole - Heteroaromatic compound - Vinylogous halide - Azacycle - Organochloride - Organonitrogen compound - Organooxygen compound - Aldehyde - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organohalogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond. |
| External Descriptors | Not available |
| Molecular Weight | 206.630 g/mol |
|---|---|
| XLogP3 | 1.800 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Exact Mass | 206.025 Da |
| Monoisotopic Mass | 206.025 Da |
| Topological Polar Surface Area | 34.900 Ų |
| Heavy Atom Count | 14 |
| 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 |
