| Record Information |
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| Version | 1.0 |
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| Created at | 2020-04-27 16:58:08 UTC |
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| Updated at | 2021-01-04 18:49:22 UTC |
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| CannabisDB ID | CDB005803 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | o-Tolunitrile |
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| Description | o-Tolunitrile or o-Toluonitrile also known as 2-Cyanotoluene is a methylated derivative of benzyl cyanide. It belongs to the class of organic compounds known as benzonitriles. o-Tolunitrile is one of three isomers of tolunitrile wherein the methyl group is substituted at three positions (the ortho, meta and para positions) of benzyl cyanide. o-Tolunitrile exists as a clear colorless to slightly yellow liquid that is insoluble in water. o-Tolunitrile is a neutral compound and a derivative of benzyl cyanides. Benzyl cyanide is a toxic compound and produces the deadly poison hydrogen cyanide when burned. Benzyl cyanide is regulated in the United States as a DEA List I chemical. Tolunitriles are found in cannabis smoke. o-Tolunitrile is formed during the combustion of cannabis ( Ref:DOI ). |
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| Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C8H7N |
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| Average Molecular Weight | 117.15 |
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| Monoisotopic Molecular Weight | 117.0578 |
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| IUPAC Name | 2-methylbenzonitrile |
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| Traditional Name | 2-methylbenzonitrile |
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| CAS Registry Number | 25550-22-5 |
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| SMILES | CC1=CC=CC=C1C#N |
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| InChI Identifier | InChI=1S/C8H7N/c1-7-4-2-3-5-8(7)6-9/h2-5H,1H3 |
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| InChI Key | NWPNXBQSRGKSJB-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Benzene and substituted derivatives |
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| Sub Class | Benzonitriles |
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| Direct Parent | Benzonitriles |
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| Alternative Parents | |
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| Substituents | - Benzonitrile
- Toluene
- Nitrile
- Carbonitrile
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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|
Not Available | | Physical Properties |
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| State | Not Available |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | logP | Not Available | Not Available |
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| Predicted Properties | [] |
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| Spectra |
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| EI-MS/GC-MS | Not Available |
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| MS/MS | | Type | Description | Splash Key | View |
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| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0900000000-4c5cda22181ce91266a3 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-0900000000-3af08ce53fa8de355405 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gdl-9300000000-bdab59ec68d6ede70656 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0900000000-52eadb1db7d2797e7b57 | 2016-08-04 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0900000000-cf1bc12be6f02d5dec46 | 2016-08-04 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-9600000000-d6654f9be2e104b44f6c | 2016-08-04 | View Spectrum |
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| NMR | Not Available |
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| Pathways |
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| Pathways | Not Available |
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| Protein Targets |
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| Enzymes | Not Available |
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| Transporters | Not Available |
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| Metal Bindings | Not Available |
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| Receptors | Not Available |
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| Transcriptional Factors | Not Available |
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| Concentrations Data |
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| Not Available |
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| External Links |
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| HMDB ID | Not Available |
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| DrugBank ID | Not Available |
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| Phenol Explorer Compound ID | Not Available |
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| FoodDB ID | Not Available |
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| KNApSAcK ID | Not Available |
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| Chemspider ID | Not Available |
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| KEGG Compound ID | Not Available |
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| BioCyc ID | Not Available |
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| BiGG ID | Not Available |
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| Wikipedia Link | Benzyl cyanide |
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| METLIN ID | Not Available |
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| PubChem Compound | 10721 |
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| PDB ID | Not Available |
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| ChEBI ID | Not Available |
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| References |
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| General References | Not Available |
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