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Molecule
4,4′-[1,4-Phenylenebis(Oxy)]Bis[Benzenamine]
CAS: 3491-12-1 · C18H16N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3491-12-1
- Molecular Formula
- C18H16N2O2
- Molecular Mass
- 292.34 g/mol
Identifiers
CAS Registry Number
3491-12-1
SMILES
Nc1ccc(Oc2ccc(Oc3ccc(N)cc3)cc2)cc1
InChI Key
JCRRFJIVUPSNTA-UHFFFAOYSA-N
InChI
InChI=1S/C18H16N2O2/c19-13-1-5-15(6-2-13)21-17-9-11-18(12-10-17)22-16-7-3-14(20)4-8-16/h1-12H,19-20H2
Names and Synonyms
- 4,4′-[1,4-Phenylenebis(Oxy)]Bis[Benzenamine] Synonym
- Benzenamine, 4,4′-[1,4-phenylenebis(oxy)]bis- Synonym
- Aniline, 4,4′-(p-phenylenedioxy)di- Synonym
- 4,4′-[1,4-Phenylenebis(oxy)]bis[benzenamine] Synonym
- p-Bis(4-aminophenoxy)benzene Synonym
- p-Phenylenebis(oxy-p-phenylene)diamine Synonym
- 1,4-Bis(p-aminophenoxy)benzene Synonym
- 4,4′-(p-Phenylenedioxy)dianiline Synonym
- 4,4′-[1,4-Phenylenebis(oxy)]bis[aniline] Synonym
- 1,4-Bis(4-aminophenoxy)benzene Synonym
- B 1243 Synonym
- 4,4′-(1,4-Phenylenebis(oxy))dianiline 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(OC2=CC=C(N)C=C2)C=C1)C3=CC=C(N)C=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C18H16N2O2/c19-13-1-5-15(6-2-13)21-17-9-11-18(12-10-17)22-16-7-3-14(20)4-8-16/h1-12H,19-20H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JCRRFJIVUPSNTA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 173 °C | CAS Common Chemistry |
| Name | 4,4′-[1,4-Phenylenebis(oxy)]bis[benzenamine] | 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...
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200 ppm
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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.
