| Canonical Smiles | CC1=C(C=CC=C1C(F)(F)F)C#N |
|---|---|
| IUPAC Name | 2-methyl-3-(trifluoromethyl)benzonitrile |
| InChIKey | HXGUSYYIWFJFGY-UHFFFAOYSA-N |
| INCHI | 1S/C9H6F3N/c1-6-7(5-13)3-2-4-8(6)9(10,11)12/h2-4H,1H3 |
| Isomeric SMILES | CC1=C(C=CC=C1C(F)(F)F)C#N |
| PubChem CID | 2778934 |
| Molecular Weight | 185.15 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Trifluoromethylbenzenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Trifluoromethylbenzenes |
| Alternative Parents | Benzonitriles Toluenes Nitriles Organopnictogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Trifluoromethylbenzene - Benzonitrile - Toluene - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups. |
| External Descriptors | Not available |
| Melt Point(°C) | 27-31 |
|---|---|
| Molecular Weight | 185.150 g/mol |
| XLogP3 | 2.900 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 0 |
| Exact Mass | 185.045 Da |
| Monoisotopic Mass | 185.045 Da |
| Topological Polar Surface Area | 23.800 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 225.000 |
| 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 |
