| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-12 09:39:48 UTC |
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| Updated at | 2022-09-12 09:39:49 UTC |
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| NP-MRD ID | NP0327256 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 3-bromo-4-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-5-ethoxybenzene-1,2-diol |
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| Description | 3,4-Dibromo-5-[(2-bromo-6-ethoxy-3,4-dihydroxyphenyl)methyl]benzene-1,2-diol belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. 3,4-Dibromo-5-[(2-bromo-6-ethoxy-3,4-dihydroxyphenyl)methyl]benzene-1,2-diol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | CCOC1=CC(O)=C(O)C(Br)=C1CC1=CC(O)=C(O)C(Br)=C1Br InChI=1S/C15H13Br3O5/c1-2-23-10-5-9(20)14(21)12(17)7(10)3-6-4-8(19)15(22)13(18)11(6)16/h4-5,19-22H,2-3H2,1H3 |
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| Synonyms | Not Available |
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| Chemical Formula | C15H13Br3O5 |
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| Average Mass | 512.9760 Da |
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| Monoisotopic Mass | 509.83131 Da |
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| IUPAC Name | 3-bromo-4-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-5-ethoxybenzene-1,2-diol |
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| Traditional Name | 3-bromo-4-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-5-ethoxybenzene-1,2-diol |
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| CAS Registry Number | Not Available |
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| SMILES | CCOC1=CC(O)=C(O)C(Br)=C1CC1=CC(O)=C(O)C(Br)=C1Br |
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| InChI Identifier | InChI=1S/C15H13Br3O5/c1-2-23-10-5-9(20)14(21)12(17)7(10)3-6-4-8(19)15(22)13(18)11(6)16/h4-5,19-22H,2-3H2,1H3 |
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| InChI Key | IJAOUDGXJVZWCJ-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 | Not Available |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl 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 | Diphenylmethanes |
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| Direct Parent | Diphenylmethanes |
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| Alternative Parents | |
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| Substituents | - Diphenylmethane
- 4-alkoxyphenol
- Catechol
- Phenoxy compound
- 4-halophenol
- 3-halophenol
- 2-halophenol
- 3-bromophenol
- 2-bromophenol
- 4-bromophenol
- Phenol ether
- Alkyl aryl ether
- Bromobenzene
- Halobenzene
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- Aryl halide
- Aryl bromide
- Ether
- Organohalogen compound
- Organobromide
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxygen 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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