Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 03:00:35 UTC |
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Update Date | 2022-03-07 02:56:58 UTC |
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HMDB ID | HMDB0041339 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole |
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Description | 5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole belongs to the class of organic compounds known as phenyl-1,2,3-triazoles. These are organic compounds containing a 1,2,3-triazole substituted by a phenyl group. Based on a literature review very few articles have been published on 5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole. |
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Structure | CC(C)(C)C1=CC(=C(O)C(=C1)N1N=C2C=CC(Cl)=CC2=N1)C(C)(C)C InChI=1S/C20H24ClN3O/c1-19(2,3)12-9-14(20(4,5)6)18(25)17(10-12)24-22-15-8-7-13(21)11-16(15)23-24/h7-11,25H,1-6H3 |
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Synonyms | Value | Source |
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2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol | HMDB | 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol, 8ci | HMDB | 2,4-Di-tert-butyl-6-(5-chlorobenzotriazol-2-yl)phenol | HMDB | 2-(5-chloro-2H-Benzotriazol-2-yl)-4,6-bis(1,1-dimethylethyl)phenol, 9ci | HMDB | 2-(5-chloro-2H-Benzotriazol-2-yl)-4,6-di-tert-butylphenol | HMDB | 2-(3',5'-Di-tert-butyl-2'-hydroxyphenyl)-5-chlorobenzotriazole | MeSH | DBHCB CPD | MeSH |
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Chemical Formula | C20H24ClN3O |
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Average Molecular Weight | 357.877 |
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Monoisotopic Molecular Weight | 357.160790112 |
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IUPAC Name | 2,4-di-tert-butyl-6-(5-chloro-2H-1,2,3-benzotriazol-2-yl)phenol |
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Traditional Name | 2,4-di-tert-butyl-6-(5-chloro-1,2,3-benzotriazol-2-yl)phenol |
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CAS Registry Number | 3864-99-1 |
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SMILES | CC(C)(C)C1=CC(=C(O)C(=C1)N1N=C2C=CC(Cl)=CC2=N1)C(C)(C)C |
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InChI Identifier | InChI=1S/C20H24ClN3O/c1-19(2,3)12-9-14(20(4,5)6)18(25)17(10-12)24-22-15-8-7-13(21)11-16(15)23-24/h7-11,25H,1-6H3 |
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InChI Key | UWSMKYBKUPAEJQ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenyl-1,2,3-triazoles. These are organic compounds containing a 1,2,3-triazole substituted by a phenyl group. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Azoles |
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Sub Class | Triazoles |
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Direct Parent | Phenyl-1,2,3-triazoles |
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Alternative Parents | |
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Substituents | - Phenyl-1,2,3-triazole
- Benzotriazole
- Phenylpropane
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Aryl halide
- Aryl chloride
- Heteroaromatic compound
- Azacycle
- Organopnictogen compound
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen compound
- Organochloride
- Organohalogen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- 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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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 153 - 154 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 0.026 mg/L @ 25 °C (est) | The Good Scents Company Information System | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental GC-MS | GC-MS Spectrum - 5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole EI-B (Non-derivatized) | splash10-0006-3109000000-ab487716d3529c6d4a80 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole EI-B (Non-derivatized) | splash10-0006-3109000000-ab487716d3529c6d4a80 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole GC-MS (Non-derivatized) - 70eV, Positive | splash10-0f6x-2029000000-1ccbba11c99fe5abd673 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole GC-MS (1 TMS) - 70eV, Positive | splash10-074i-6119500000-a71476dd95ec5c59d024 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole 10V, Positive-QTOF | splash10-0a4i-0009000000-e2c18f9d99fa40121732 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole 20V, Positive-QTOF | splash10-0pb9-0129000000-24ea5f9836a506d71f05 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole 40V, Positive-QTOF | splash10-056r-3923000000-e0283c65550b6810bc5d | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole 10V, Negative-QTOF | splash10-0a4i-0009000000-b947b21527cecadfe98e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole 20V, Negative-QTOF | splash10-0a4i-0009000000-a41a6738d7b07e2eb408 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole 40V, Negative-QTOF | splash10-0nor-0904000000-af1495cbbbef7a851940 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole 10V, Positive-QTOF | splash10-0a4i-0009000000-2c14db8536d4dd6ef89a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole 20V, Positive-QTOF | splash10-0a4i-0029000000-065f7c04d19577b98816 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole 40V, Positive-QTOF | splash10-0udl-1393000000-321a27dafb4cd9f47d2b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole 10V, Negative-QTOF | splash10-0a4i-0009000000-0c17fcd05b65ae24043a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole 20V, Negative-QTOF | splash10-0a4i-0009000000-0c17fcd05b65ae24043a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole 40V, Negative-QTOF | splash10-00di-0249000000-007a9a89173cd0011bf4 | 2021-09-22 | Wishart Lab | View Spectrum |
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