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1,3-Bis(3-Aminophenoxy)Benzene
CAS: 10526-07-5 | C18H16N2O2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
10526-07-5
Molecular Formula:
C18H16N2O2
Molecular Mass:
292.34 g/mol
Names and Synonyms:
1,3-Bis(3-Aminophenoxy)Benzene
Benzenamine, 3,3′-[1,3-phenylenebis(oxy)]bis-
Aniline, 3,3′-(m-phenylenedioxy)di-
3,3′-[1,3-Phenylenebis(oxy)]bis[benzenamine]
3,3′-(m-Phenylenedioxy)dianiline
1,3-Bis(3-aminophenoxy)benzene
1,3-Bis(m-aminophenoxy)benzene
3,3′-[1,3-Phenylenebis(oxy)]bis[aniline]
3,3′-[m-Phenylenebis(oxy)]dianiline
APB
APB-N
APB 133
3,3′-(1,3-Phenylenebis(oxy))dianiline
Identifiers:
SMILES:
Nc1cccc(Oc2cccc(Oc3cccc(N)c3)c2)c1
InChI:
InChI=1S/C18H16N2O2/c19-13-4-1-6-15(10-13)21-17-8-3-9-18(12-17)22-16-7-2-5-14(20)11-16/h1-12H,19-20H2
Key Properties
Melting Point
108 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 292.34 g/mol | CAS Common Chemistry |
| 292.338 g/mol | RDKit | |
| 292.121177752 g/mol | RDKit | |
| Canonical SMILES | O(C1=CC=CC(OC2=CC=CC(N)=C2)=C1)C3=CC=CC(N)=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C18H16N2O2/c19-13-4-1-6-15(10-13)21-17-8-3-9-18(12-17)22-16-7-2-5-14(20)11-16/h1-12H,19-20H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DKKYOQYISDAQER-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 108 °C | CAS Common Chemistry |
| Name | 1,3-Bis(3-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 |
| Molar Refractivity | 88.29880000000001 | RDKit |
