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Molecule
3,3′-Diaminodiphenyl Ether
CAS: 15268-07-2 · C12H12N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15268-07-2
- Molecular Formula
- C12H12N2O
- Molecular Mass
- 200.24 g/mol
Identifiers
CAS Registry Number
15268-07-2
SMILES
Nc1cccc(Oc2cccc(N)c2)c1
InChI Key
LXJLFVRAWOOQDR-UHFFFAOYSA-N
InChI
InChI=1S/C12H12N2O/c13-9-3-1-5-11(7-9)15-12-6-2-4-10(14)8-12/h1-8H,13-14H2
Names and Synonyms
- 3,3′-Diaminodiphenyl Ether Synonym
- Benzenamine, 3,3′-oxybis- Synonym
- Aniline, 3,3′-oxydi- Synonym
- 3,3′-Oxybis[benzenamine] Synonym
- 3,3′-Oxydianiline Synonym
- Bis(3-Aminophenyl) ether Synonym
- 3-(3-Aminophenoxy)aniline Synonym
- 3,3′-Diaminodiphenyl ether Synonym
- 3,3′-Oxydiphenylamine Synonym
- 3-(3-Aminophenoxy)benzenamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.24 g/mol | CAS Common Chemistry |
| 200.241 g/mol | RDKit | |
| Canonical SMILES | O(C1=CC=CC(N)=C1)C2=CC=CC(N)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H12N2O/c13-9-3-1-5-11(7-9)15-12-6-2-4-10(14)8-12/h1-8H,13-14H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LXJLFVRAWOOQDR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 37 °C @ Solvent: Benzene, Ligroine | CAS Common Chemistry |
| Name | 3,3′-Diaminodiphenyl ether | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 61.269999999999996 Ų | RDKit |
| 61.27 Ų | RDKit | |
| LogP | 2.6433 | RDKit |
| Molar Refractivity | 61.782800000000016 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 200.094963004 g/mol | RDKit |
| Boiling Point | 190-191 °C @ 14 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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 |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 200.24 g/mol. Edit any field — others recompute live.
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