| Sonrisas canónicas | CNC1=C(C=C(C=C1)Cl)C#N |
|---|---|
| IUPAC Name | 5-chloro-2-(methylamino)benzonitrile |
| InChIKey | UFOXVUGKBFWWMB-UHFFFAOYSA-N |
| INCHI | 1S/C8H7ClN2/c1-11-8-3-2-7(9)4-6(8)5-10/h2-4,11H,1H3 |
| Isómeros SMILES | CNC1=C(C=C(C=C1)Cl)C#N |
| CAS alternativo | 85702-70-1 |
| PubChem CID | 3020902 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Clase | Benzene and substituted derivatives |
| Subclass | Benzonitriles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzonitriles |
| Alternative Parents | Phenylalkylamines Aniline and substituted anilines Secondary alkylarylamines Chlorobenzenes Aryl chlorides Nitriles Organochlorides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzonitrile - Phenylalkylamine - Aniline or substituted anilines - Chlorobenzene - Secondary aliphatic/aromatic amine - Halobenzene - Aryl chloride - Aryl halide - Secondary amine - Carbonitrile - Nitrile - Organonitrogen compound - Amine - Hydrocarbon derivative - Cyanide - Organic nitrogen compound - Organohalogen compound - Organochloride - Aromatic homomonocyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent. |
| External Descriptors | Not available |
| Peso molecular | 166.610 g/mol |
|---|---|
| XLogP3 | 2.800 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Exact Mass | 166.03 Da |
| Monoisotopic Mass | 166.03 Da |
| Topological Polar Surface Area | 35.800 Ų |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Complexity | 172.000 |
| 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 |
