| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:09:19 UTC |
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| Update date | 2019-11-26 03:04:10 UTC |
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| Primary ID | FDB010823 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 5-Chloro-6-methoxy-2(3H)-benzoxazolone |
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| Description | 5-Chloro-6-methoxy-2(3H)-benzoxazolone belongs to the class of organic compounds known as benzoxazolones. These are organic compounds containing a benzene fused to an oxazole ring (a five-member aliphatic ring with three carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone group. 5-Chloro-6-methoxy-2(3H)-benzoxazolone has been detected, but not quantified in, breakfast cereal and cereals and cereal products. This could make 5-chloro-6-methoxy-2(3H)-benzoxazolone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-Chloro-6-methoxy-2(3H)-benzoxazolone. |
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| CAS Number | Not Available |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 5-chloro-6-Methoxy-2-benzoxazolinone | HMDB | | 5-Chloro-6-methoxy-2-benzoxazolinone | db_source | | 5-Chloro-6-methoxy-2(3H)-benzoxazolone | db_source |
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| Predicted Properties | |
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| Chemical Formula | C8H6ClNO3 |
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| IUPAC name | 5-chloro-6-methoxy-2,3-dihydro-1,3-benzoxazol-2-one |
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| InChI Identifier | InChI=1S/C8H6ClNO3/c1-12-6-3-7-5(2-4(6)9)10-8(11)13-7/h2-3H,1H3,(H,10,11) |
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| InChI Key | QQQYQWNSMUHSCK-UHFFFAOYSA-N |
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| Isomeric SMILES | COC1=C(Cl)C=C2NC(=O)OC2=C1 |
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| Average Molecular Weight | 199.591 |
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| Monoisotopic Molecular Weight | 199.00362077 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as benzoxazolones. These are organic compounds containing a benzene fused to an oxazole ring (a five-member aliphatic ring with three carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone group. |
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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 | Benzoxazolones |
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| Direct Parent | Benzoxazolones |
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| Alternative Parents | |
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| Substituents | - Benzoxazolone
- Anisole
- Alkyl aryl ether
- Aryl chloride
- Aryl halide
- Benzenoid
- Azole
- Oxazole
- Heteroaromatic compound
- Ether
- Azacycle
- Oxacycle
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen compound
- Organochloride
- Organohalogen compound
- Hydrocarbon derivative
- Organic nitrogen compound
- Organic oxide
- Organopnictogen 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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| Disposition | Route of exposure: Source: |
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| Role | Biological role: |
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| Physico-Chemical Properties |
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| Physico-Chemical Properties - Experimental | | Property | Value | Reference |
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| Physical state | Not Available | |
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| Physical Description | Not Available | |
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| Mass Composition | C 48.14%; H 3.03%; Cl 17.76%; N 7.02%; O 24.05% | DFC |
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| Melting Point | Not Available | |
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| Boiling Point | Not Available | |
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| Experimental Water Solubility | Not Available | |
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| Experimental logP | Not Available | |
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| Experimental pKa | Not Available | |
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| Isoelectric point | Not Available | |
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| Charge | Not Available | |
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| Optical Rotation | Not Available | |
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| Spectroscopic UV Data | Not Available | |
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| Density | Not Available | |
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| Refractive Index | Not Available | |
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| Spectra |
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| Spectra | |
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| EI-MS/GC-MS | | Type | Description | Splash Key | View |
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| Predicted GC-MS | 5-Chloro-6-methoxy-2(3H)-benzoxazolone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4j-1900000000-47d76ce9a24926cfc293 | Spectrum | | Predicted GC-MS | 5-Chloro-6-methoxy-2(3H)-benzoxazolone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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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 | splash10-0udi-0090000000-9d481ce6d834f682cdd4 | 2016-06-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-0090000000-a4323bb568a1db492587 | 2016-06-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ff0-0910000000-9d2280288b4bd777e3b2 | 2016-06-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0900000000-db3bc7de39ee6e088727 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0900000000-8c536fb3a9019d6947cc | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-2900000000-04670dc11305b01b1fc2 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0900000000-4afc2c0d5a6f94969264 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000t-8900000000-e3c1d2176051e207f58b | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-9000000000-8e3e779f63bc23dd9387 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0090000000-cc602e410a54a6bd5a54 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-0190000000-b9f27cb9940f6edd19bb | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-084m-3900000000-4d43213736573e30512a | 2021-09-24 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 14874 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 15636 |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | Not Available |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB32846 |
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| CRC / DFC (Dictionary of Food Compounds) ID | KCT40-U:FOV94-A |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | Not Available |
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| BIGG ID | Not Available |
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| KNApSAcK ID | Not Available |
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| HET ID | Not Available |
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| Food Biomarker Ontology | Not Available |
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| VMH ID | Not Available |
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| Flavornet ID | Not Available |
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| GoodScent ID | Not Available |
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| SuperScent ID | Not Available |
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| Wikipedia ID | Not Available |
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| Phenol-Explorer Metabolite ID | Not Available |
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| Duplicate IDS | Not Available |
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| Old DFC IDS | Not Available |
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| Associated Foods |
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| Food | Content Range | Average | Reference |
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| Food | | | Reference |
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| Biological Effects and Interactions |
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| Health Effects / Bioactivities | Not Available |
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| Enzymes | Not Available |
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| Pathways | Not Available |
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| Metabolism | Not Available |
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| Biosynthesis | Not Available |
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| Organoleptic Properties |
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| Flavours | Not Available |
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| Files |
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| MSDS | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| General Reference | Not Available |
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| Content Reference | |
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