| Sonrisas canónicas | C1=CC(=C(C=C1Cl)CC#N)Br |
|---|---|
| IUPAC Name | 2-(2-bromo-5-chlorophenyl)acetonitrile |
| InChIKey | WFOFYTGSDGUGKN-UHFFFAOYSA-N |
| INCHI | 1S/C8H5BrClN/c9-8-2-1-7(10)5-6(8)3-4-11/h1-2,5H,3H2 |
| Isómeros SMILES | C1=CC(=C(C=C1Cl)CC#N)Br |
| PubChem CID | 69673837 |
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 | Benzyl cyanides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzyl cyanides |
| Alternative Parents | Chlorobenzenes Bromobenzenes Aryl chlorides Aryl bromides Nitriles Organochlorides Organobromides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzyl-cyanide - Bromobenzene - Chlorobenzene - Halobenzene - Aryl bromide - Aryl chloride - Aryl halide - Carbonitrile - Nitrile - Organohalogen compound - Organobromide - Organochloride - Organonitrogen compound - Hydrocarbon derivative - Cyanide - Organic nitrogen compound - Aromatic homomonocyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as benzyl cyanides. These are organic compounds containing an acetonitrile with one hydrogen replaced by a phenyl group. |
| External Descriptors | Not available |
| Peso molecular | 230.490 g/mol |
|---|---|
| XLogP3 | 2.900 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Exact Mass | 228.929 Da |
| Monoisotopic Mass | 228.929 Da |
| Topological Polar Surface Area | 23.800 Ų |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Complexity | 174.000 |
| 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 |
