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4,4′-Diaminodiphenylamine Sulfate
CAS: 53760-27-3 | C12H15N3O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
53760-27-3
Molecular Formula:
C12H15N3O4S
Molecular Mass:
297.34 g/mol
Names and Synonyms:
4,4′-Diaminodiphenylamine Sulfate
1,4-Benzenediamine, N1-(4-aminophenyl)-, sulfate (1:1)
1,4-Benzenediamine, N-(4-aminophenyl)-, sulfate (1:1)
p,p′-Diaminodiphenylamine sulfate
4,4′-Diaminodiphenylamine sulfate
Identifiers:
SMILES:
Nc1ccc(Nc2ccc(N)cc2)cc1.O=S(=O)(O)O
InChI:
InChI=1S/C12H13N3.H2O4S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12;1-5(2,3)4/h1-8,15H,13-14H2;(H2,1,2,3,4)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 297.34 g/mol | CAS Common Chemistry |
| 297.336 g/mol | RDKit | |
| 297.07832695999997 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)O.NC1=CC=C(C=C1)NC2=CC=C(N)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H13N3.H2O4S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12;1-5(2,3)4/h1-8,15H,13-14H2;(H2,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=OOZQLPDAELLDNY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4,4′-Diaminodiphenylamine sulfate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 138.67 Ų | RDKit |
| LogP | 1.9418000000000002 | RDKit |
| Molar Refractivity | 79.16890000000004 | RDKit |
