| Record Information |
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| Version | 1.0 |
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| Created at | 2020-04-27 16:47:20 UTC |
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| Updated at | 2021-01-04 18:49:10 UTC |
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| CannabisDB ID | CDB005704 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | 4-Methylbenzoxazole |
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| Description | 4-Methylbenzoxazole or 4-Methyl-1,3-benzoxazole is a methylated derivative of benzoxazole in which the methyl substituent positioning at C-4 of the benzene ring. 4-Methylbenzoxazole belongs to the class of organic compounds known as benzoxazoles. These are organic compounds containing a benzene fused to an oxazole ring. Oxazole is a five-membered aromatic ring with a nitrogen and an oxygen atom at the 1- and 3-position, respectively. 4-Methyl-1,3-benzoxazole is one of several structural isomers of methylbenzoxazole wherein the methyl group is substituted at different positions of benzoxazole. 4-Methylbenzoxazole is a colorless to pale yellow clear liquid. Methylbenzoxazoles are found in marijuana (cannabis) smoke. 4-Methylbenzoxazole 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 | C8H7NO |
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| Average Molecular Weight | 133.15 |
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| Monoisotopic Molecular Weight | 133.0528 |
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| IUPAC Name | 4-methyl-1,3-benzoxazole |
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| Traditional Name | 4-methyl-1,3-benzoxazole |
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| CAS Registry Number | Not Available |
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| SMILES | CC1=C2N=COC2=CC=C1 |
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| InChI Identifier | InChI=1S/C8H7NO/c1-6-3-2-4-7-8(6)9-5-10-7/h2-5H,1H3 |
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| InChI Key | VATOOGHIVDLALN-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as benzoxazoles. These are organic compounds containing a benzene fused to an oxazole ring Oxazole is five-membered aromatic ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Benzoxazoles |
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| Sub Class | Not Available |
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| Direct Parent | Benzoxazoles |
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| Alternative Parents | |
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| Substituents | - Benzoxazole
- Benzenoid
- Heteroaromatic compound
- Oxazole
- Azole
- Oxacycle
- Azacycle
- Organic nitrogen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Not Available |
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| 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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