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Molecule
3,4′-Diaminodiphenyl Ether
CAS: 2657-87-6 · C12H12N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2657-87-6
- Molecular Formula
- C12H12N2O
- Molecular Mass
- 200.24 g/mol
Identifiers
CAS Registry Number
2657-87-6
SMILES
Nc1ccc(Oc2cccc(N)c2)cc1
InChI Key
ZBMISJGHVWNWTE-UHFFFAOYSA-N
InChI
InChI=1S/C12H12N2O/c13-9-4-6-11(7-5-9)15-12-3-1-2-10(14)8-12/h1-8H,13-14H2
Names and Synonyms
- 3,4′-Diaminodiphenyl Ether Synonym
- Benzenamine, 3-(4-aminophenoxy)- Synonym
- 3-(4-Aminophenoxy)benzenamine Synonym
- 4,3′-Diaminodiphenyl oxide Synonym
- 3,4′-Diaminodiphenyl ether Synonym
- 3,4′-Oxydianiline Synonym
- 3-Aminophenyl 4-aminophenyl ether Synonym
- 3,4′-DAPE Synonym
- 3,4′-Oxydiphenylamine Synonym
- CLP 5050 Synonym
- 3-Amino-4′-aminodiphenyl ether Synonym
- 3,4′-DPE Synonym
- 3-(4-Aminophenoxy)aniline Synonym
- 3,4′-ODA 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=C(N)C=C1)C2=CC=CC(N)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H12N2O/c13-9-4-6-11(7-5-9)15-12-3-1-2-10(14)8-12/h1-8H,13-14H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZBMISJGHVWNWTE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 72 °C | CAS Common Chemistry |
| Name | 3,4′-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 | 2.643300000000001 | RDKit |
| 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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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