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Molecule
1,3-Bis(4-Aminophenoxy)Benzene
CAS: 2479-46-1 · C18H16N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2479-46-1
- Molecular Formula
- C18H16N2O2
- Molecular Mass
- 292.34 g/mol
Identifiers
CAS Registry Number
2479-46-1
SMILES
Nc1ccc(Oc2cccc(Oc3ccc(N)cc3)c2)cc1
InChI Key
WUPRYUDHUFLKFL-UHFFFAOYSA-N
InChI
InChI=1S/C18H16N2O2/c19-13-4-8-15(9-5-13)21-17-2-1-3-18(12-17)22-16-10-6-14(20)7-11-16/h1-12H,19-20H2
Names and Synonyms
- 1,3-Bis(4-Aminophenoxy)Benzene Synonym
- Benzenamine, 4,4′-[1,3-phenylenebis(oxy)]bis- Synonym
- Aniline, 4,4′-(m-phenylenedioxy)di- Synonym
- 4,4′-[1,3-Phenylenebis(oxy)]bis[benzenamine] Synonym
- 1,3-Phenylene bis(p-aminophenyl) ether Synonym
- 1,3-Bis(4-aminophenoxy)benzene Synonym
- m-Bis(p-aminophenoxy)benzene Synonym
- 4,4′-(m-Phenylenedioxy)dianiline Synonym
- TPE-R Synonym
- RODA Synonym
- 4,4′-[1,3-Phenylenebis(oxy)]dianiline Synonym
- 1,3-Bis(p-aminophenoxy)benzene Synonym
- 4,4′-(1,3-Phenylenedioxy)dianiline Synonym
- 1,3-Bis(4′-aminophenoxy)benzene Synonym
- [4-[3-(4-Aminophenoxy)phenoxy]phenyl]amine Synonym
- APB 134 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 292.34 g/mol | CAS Common Chemistry |
| 292.338 g/mol | RDKit | |
| Canonical SMILES | O(C1=CC=C(N)C=C1)C2=CC=CC(OC3=CC=C(N)C=C3)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C18H16N2O2/c19-13-4-8-15(9-5-13)21-17-2-1-3-18(12-17)22-16-10-6-14(20)7-11-16/h1-12H,19-20H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WUPRYUDHUFLKFL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 114-116 °C | CAS Common Chemistry |
| Name | 1,3-Bis(4-aminophenoxy)benzene | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 70.5 Ų | RDKit |
| LogP | 4.435600000000002 | RDKit |
| 4.4356 | RDKit | |
| Molar Refractivity | 88.29880000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 292.121177752 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 292.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H16N2O2.
