Record Information |
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Version | 2.0 |
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Created at | 2022-06-29 18:34:53 UTC |
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Updated at | 2022-06-29 18:34:53 UTC |
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NP-MRD ID | NP0138758 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Tetrachlorohydroquinone dimethyl ether |
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Description | 1,2,4,5-Tetrachloro-3,6-dimethoxybenzene, also known as TC-3,6-DMB, belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. Tetrachlorohydroquinone dimethyl ether is found in Agaricus bisporus. 1,2,4,5-Tetrachloro-3,6-dimethoxybenzene is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=C(Cl)C(Cl)=C(OC)C(Cl)=C1Cl InChI=1S/C8H6Cl4O2/c1-13-7-3(9)5(11)8(14-2)6(12)4(7)10/h1-2H3 |
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Synonyms | Value | Source |
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TC-3,6-DMB | MeSH |
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Chemical Formula | C8H6Cl4O2 |
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Average Mass | 275.9300 Da |
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Monoisotopic Mass | 273.91219 Da |
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IUPAC Name | 1,2,4,5-tetrachloro-3,6-dimethoxybenzene |
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Traditional Name | 1,2,4,5-tetrachloro-3,6-dimethoxybenzene |
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CAS Registry Number | 944-78-5 |
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SMILES | COC1=C(Cl)C(Cl)=C(OC)C(Cl)=C1Cl |
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InChI Identifier | InChI=1S/C8H6Cl4O2/c1-13-7-3(9)5(11)8(14-2)6(12)4(7)10/h1-2H3 |
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InChI Key | HICARXIPJINIRA-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. |
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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 | Methoxybenzenes |
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Direct Parent | Dimethoxybenzenes |
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Alternative Parents | |
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Substituents | - P-dimethoxybenzene
- Dimethoxybenzene
- Phenoxy compound
- Anisole
- Phenol ether
- Alkyl aryl ether
- Chlorobenzene
- Halobenzene
- Aryl chloride
- Aryl halide
- Ether
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Organochloride
- Organohalogen 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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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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