Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2022-09-09 20:04:03 UTC |
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Update Date | 2022-09-22 18:34:44 UTC |
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HMDB ID | HMDB0341267 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 4-(4-Aminophenoxy)aniline |
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Description | 4,4'-Oxydianiline, also known as 4-aminophenyl ether, belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. 4,4’-Oxydianiline is an organic compound with the formula O(C6H4NH2)2. Other applications of 4,4’-oxydianiline include the production of poly(amide)imide resins (which are used in the manufacture of heat-resistant wire enamels and coatings), as an intermediate in the manufacture of epoxy resins and adhesives, and in the production of aromatic polyether imides. 4,4'-Oxydianiline is a strong basic compound (based on its pKa). These resins are used for their temperature-resistant properties and are utilized in products including wire enamels, coatings, film, adhesives, insulating varnishes, coated fabrics, flame-retardant fibers, oil sealants and retainers, insulation for cables and printed circuits, and laminates and composite for aerospace vehicles. This colourless solid is a useful monomer and cross-linking agent for polymers, especially the polyimides, such as Kapton.4,4’-Oxydianiline is used in the production of a wide variety of polymer resins. A specific reaction involving industrial use of 4,4’-oxydianiline is in the production of thermostable poly(amideurea) acids, which can be prepared from 4,4’-oxydianiline, pyromellitic dianhydride, and diisocyanates. The primary use lies in the production of polyimide and poly(ester)imide resins. It is an ether derivative of aniline. |
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Structure | NC1=CC=C(OC2=CC=C(N)C=C2)C=C1 InChI=1S/C12H12N2O/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2 |
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Synonyms | Value | Source |
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4-Aminophenyl ether | Kegg | 4,4'-Oxybisbenzenamine | Kegg | Di-(4-aminophenyl)ether | MeSH | Diaminodiphenyl ether | MeSH | 4,4'-Diaminodiphenyl ether | MeSH | 4,4'-Oxydianiline | KEGG |
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Chemical Formula | C12H12N2O |
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Average Molecular Weight | 200.241 |
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Monoisotopic Molecular Weight | 200.094963014 |
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IUPAC Name | 4-(4-aminophenoxy)aniline |
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Traditional Name | 4,4-oxydianiline |
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CAS Registry Number | Not Available |
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SMILES | NC1=CC=C(OC2=CC=C(N)C=C2)C=C1 |
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InChI Identifier | InChI=1S/C12H12N2O/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2 |
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InChI Key | HLBLWEWZXPIGSM-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. |
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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 | Diphenylethers |
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Direct Parent | Diphenylethers |
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Alternative Parents | |
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Substituents | - Diphenylether
- Diaryl ether
- Phenoxy compound
- Aniline or substituted anilines
- Phenol ether
- Ether
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Amine
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | |
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Ontology |
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Not Available | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular 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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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Kovats Retention IndicesNot Available |
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Spectra |
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| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(4-Aminophenoxy)aniline 10V, Positive-QTOF | splash10-0udi-0090000000-85c2073853351036f42e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(4-Aminophenoxy)aniline 20V, Positive-QTOF | splash10-0udi-0090000000-740365794536d488af7e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(4-Aminophenoxy)aniline 40V, Positive-QTOF | splash10-0gi3-9400000000-9295f84182a0bc3a24cb | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(4-Aminophenoxy)aniline 10V, Negative-QTOF | splash10-0002-0900000000-f9c3ffe518c66e89da63 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(4-Aminophenoxy)aniline 20V, Negative-QTOF | splash10-0002-0900000000-32b17547146c5d07bf7b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(4-Aminophenoxy)aniline 40V, Negative-QTOF | splash10-0a4m-9600000000-7a9b7692821fe63591a7 | 2016-08-03 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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Blood | Expected but not Quantified | Not Quantified | Not Specified | Not Specified | Cancer patients undergoing total body irradiation | | details | Urine | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Cancer patients undergoing total body irradiation | | details |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | Not Available |
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KEGG Compound ID | C14759 |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | 4,4'-Oxydianiline |
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METLIN ID | Not Available |
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PubChem Compound | 7579 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Simon-Manso Y, Marupaka R, Yan X, Liang Y, Telu KH, Mirokhin Y, Stein SE: Mass Spectrometry Fingerprints of Small-Molecule Metabolites in Biofluids: Building a Spectral Library of Recurrent Spectra for Urine Analysis. Anal Chem. 2019 Sep 17;91(18):12021-12029. doi: 10.1021/acs.analchem.9b02977. Epub 2019 Aug 30. [PubMed:31424920 ]
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