| Canonical Smiles | C1=C(C(=CC(=C1Cl)F)O)C#N |
|---|---|
| IUPAC Name | 5-chloro-4-fluoro-2-hydroxybenzonitrile |
| InChIKey | LSXOYSYTODWLCE-UHFFFAOYSA-N |
| INCHI | 1S/C7H3ClFNO/c8-5-1-4(3-10)7(11)2-6(5)9/h1-2,11H |
| Molecular Weight | 171.55 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzonitriles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzonitriles |
| Alternative Parents | P-chlorophenols M-fluorophenols Fluorobenzenes Chlorobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl fluorides Aryl chlorides Nitriles Organopnictogen compounds Organooxygen compounds Organofluorides Organochlorides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzonitrile - 4-halophenol - 3-halophenol - 3-fluorophenol - 4-chlorophenol - Chlorobenzene - Fluorobenzene - Halobenzene - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Aryl halide - Aryl fluoride - Aryl chloride - Nitrile - Carbonitrile - Organofluoride - Organochloride - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Cyanide - Organic nitrogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound |
| Description | 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 |
| Molecular Weight | 171.550 g/mol |
|---|---|
| XLogP3 | 2.600 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 0 |
| Exact Mass | 170.989 Da |
| Monoisotopic Mass | 170.989 Da |
| Topological Polar Surface Area | 44.000 Ų |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Complexity | 190.000 |
| 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 |
