Diphenyl ether
PubChem CID: 7583
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| Compound Synonyms | DIPHENYL ETHER, Diphenyl oxide, 101-84-8, Phenyl ether, Phenoxybenzene, Oxydibenzene, Benzene, 1,1'-oxybis-, Phenyl oxide, Diphenylether, Oxybisbenzene, 1,1'-oxydibenzene, Biphenyl oxide, Oxydiphenyl, Geranium crystals, Ether, diphenyl-, Chemcryl JK-EB, Benzene, phenoxy-, Phenyl ether, vapor, 1,1'-Oxybis(benzene), 1,1'-Oxybisbenzene, Ether, diphenyl, Diphenylaether, Diphenyloxid, FEMA No. 3667, NSC 19311, CCRIS 5912, HSDB 934, phenoxy-benzene, 1-Phenoxybenzene, EINECS 202-981-2, UNII-3O695R5M1U, BRN 1364620, DTXSID9021847, CHEBI:39258, 1,1'-oxybis-benzene, AI3-00749, 3O695R5M1U, MFCD00003034, NSC-19311, DIPHENYL-D10 ETHER, DTXCID701847, EC 202-981-2, 4-06-00-00568 (Beilstein Handbook Reference), 32576-61-7, diphenyloxide, diphenyl-ether, CAS-101-84-8, PROPOFOL IMPURITY I (EP IMPURITY), PROPOFOL IMPURITY I [EP IMPURITY], diphenyether, phenylether, di-phenyl ether, 4-phenoxybenzene, PhOPh, 1-phenoxy benzene, Phenyl ether, fume, 1,1-Oxybisbenzene, (4-Phenoxy)benzene, Phenyl ether, 8CI, Benzene,1'-oxybis-, Ph2O, Phenyl ether (8CI), WLN: ROR, DIPHENYL ETHER [MI], 1,1'-Oxybisbenzene, 9CI, SCHEMBL12286, DIPHENYL ETHER [FCC], CHEMBL38934, DIPHENYL ETHER [FHFI], DIPHENYL ETHER [HSDB], Diphenyl ether, >=99%, FG, FEMA 3667, HY-Y0339, NSC19311, STR00684, Tox21_202277, Tox21_302777, NSC174083, STL199168, AKOS000120215, Diphenyl ether, ReagentPlus(R), 99%, NSC-174083, NCGC00091303-01, NCGC00091303-02, NCGC00091303-03, NCGC00256450-01, NCGC00259826-01, Diphenyl ether, ReagentPlus(R), >=99%, CS-0015060, NS00010729, P0177, Diphenyl ether, SAJ first grade, >=98.0%, Diphenyl ether, Selectophore(TM), >=99.9%, EN300-18028, D78034, Diphenyl ether, Vetec(TM) reagent grade, 98%, A800474, Q419453, F1908-0183, InChI=1/C12H10O/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10, 202-981-2 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCCCC2)CC1 |
| Deep Smiles | cccccc6))Occcccc6 |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Present in muscat grapes, green tea, vanilla, lemon balm, buckwheat, potato chips and grilled beef. Flavouring ingredient Diphenyl ether is a starting material in the production of phenoxathiin via the Ferrario reaction. Phenoxathiin is used in polyamide and polyimide production., Involving similar reactions, diphenyl ether is a significant side product in the high-pressure hydrolysis of chlorobenzene in the production of phenol., Several polybrominated diphenyl ethers (PBDEs) are useful flame retardants. Of penta-, octa-, and decaBDE, the three most common PBDEs, only decaBDE is still in widespread use since its ban in the European Union in 2003. DecaBDE, also known as decabromodiphenyl oxide, is a high-volume industrial chemical with over 450,000 kilograms produced annually in the United States. Decabromodiphenyl oxide is sold under the trade name Saytex 102 as a flame retardant in the manufacture of paints and reinforced plastics. Diphenyl ether is found in many foods, some of which are tea, alcoholic beverages, cereals and cereal products, and fruits. |
| Scaffold Graph Node Level | C1CCC(OC2CCCCC2)CC1 |
| Classyfire Subclass | Diphenylethers |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 116.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P09960, P16473, Q96RI1, Q16236, P27695 |
| Iupac Name | phenoxybenzene |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT2520, NPT210 |
| Xlogp | 4.2 |
| Superclass | Benzenoids |
| Subclass | Diphenylethers |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H10O |
| Scaffold Graph Node Bond Level | c1ccc(Oc2ccccc2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | USIUVYZYUHIAEV-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0 |
| Logs | -4.108 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 3.46 |
| Synonyms | 1,1-Oxybisbenzene, 1,1'-Oxybis-benzene, 1,1'-oxybis(benzene), 1,1'-Oxybisbenzene, 1,1'-Oxybisbenzene, 9CI, 1,1'-oxydibenzene, 2,2',3-Trihydroxydiphenylether, Benzene, 1,1'-oxybis-, Benzene, phenoxy-, Biphenyl oxide, Chemcryl JK-eb, Diphenyl oxide, Diphenyl-ether, Diphenylaether, Diphenylether, Diphenyloxid, Ether, diphenyl, Ether, diphenyl-, FEMA 3667, Geranium crystals, Oxybisbenzene, Oxydiphenyl, Phenoxy-benzene, Phenoxybenzene, Phenyl ether, Phenyl ether (8CI), Phenyl ether, 8CI, Phenyl ether, vapor, Phenyl oxide, 1,1'-Oxybis(benzene), 1,1'-Oxybisbenzene, 9ci, 1,1'-Oxydibenzene, Phenyl ether (8ci), Phenyl ether, 8ci, diphenyl ether |
| Substituent Name | Diphenylether, Polyphenyl ether, Diaryl ether, Hydrocarbon derivative, Organooxygen compound, Aromatic homomonocyclic compound |
| Esol Class | Moderately soluble |
| Functional Groups | cOc |
| Compound Name | Diphenyl ether |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 170.073 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 170.073 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 170.21 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.098685123076923 |
| Inchi | InChI=1S/C12H10O/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H |
| Smiles | C1=CC=C(C=C1)OC2=CC=CC=C2 |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Diphenylethers |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3385 - 2. Outgoing r'ship
FOUND_INto/from Catha Edulis (Plant) Rel Props:Reference:ISBN:9788185042114 - 3. Outgoing r'ship
FOUND_INto/from Centella Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all