| Sonrisas canónicas | C1=CC(=CC(=C1)C2=CC(=C(C=C2)Cl)Cl)C#N |
|---|---|
| IUPAC Name | 3-(3,4-dichlorophenyl)benzonitrile |
| InChIKey | VYAILQQUZKYPQL-UHFFFAOYSA-N |
| INCHI | 1S/C13H7Cl2N/c14-12-5-4-11(7-13(12)15)10-3-1-2-9(6-10)8-16/h1-7H |
| Isómeros SMILES | C1=CC(=CC(=C1)C2=CC(=C(C=C2)Cl)Cl)C#N |
| PubChem CID | 70699779 |
| Peso molecular | 248.11 |
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 | Benzenoids |
| Clase | Benzene and substituted derivatives |
| Subclass | Biphenyls and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Biphenylcarbonitriles |
| Alternative Parents | Polychlorinated biphenyls Dichlorobenzenes Benzonitriles Aryl chlorides Nitriles Organochlorides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Polychlorinated biphenyl - Biphenylcarbonitrile - Chlorinated biphenyl - Benzonitrile - 1,2-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Nitrile - Carbonitrile - Organohalogen compound - Organochloride - Organonitrogen compound - Hydrocarbon derivative - Cyanide - Organic nitrogen compound - Aromatic homomonocyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as biphenylcarbonitriles. These are organic compounds containing an acetonitrile with one hydrogen replaced by a biphenyl group. |
| External Descriptors | Not available |
| Peso molecular | 248.100 g/mol |
|---|---|
| XLogP3 | 5.000 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Exact Mass | 246.996 Da |
| Monoisotopic Mass | 246.996 Da |
| Topological Polar Surface Area | 23.800 Ų |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 283.000 |
| 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 |
