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Molecule
4,4′-Diaminodiphenylamine Sulfate
CAS: 53760-27-3 · C12H15N3O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 53760-27-3
- Molecular Formula
- C12H15N3O4S
- Molecular Mass
- 297.34 g/mol
Identifiers
CAS Registry Number
53760-27-3
SMILES
Nc1ccc(Nc2ccc(N)cc2)cc1.O=S(=O)(O)O
InChI Key
OOZQLPDAELLDNY-UHFFFAOYSA-N
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)
Names and Synonyms
- 4,4′-Diaminodiphenylamine Sulfate Synonym
- 1,4-Benzenediamine, N1-(4-aminophenyl)-, sulfate (1:1) Synonym
- 1,4-Benzenediamine, N-(4-aminophenyl)-, sulfate (1:1) Synonym
- p,p′-Diaminodiphenylamine sulfate Synonym
- 4,4′-Diaminodiphenylamine sulfate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 297.34 g/mol | CAS Common Chemistry |
| 297.336 g/mol | RDKit | |
| 297.329 g/mol | chempirical lib | |
| 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 |
| 1.9418 | RDKit | |
| Molar Refractivity | 79.16890000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 297.07832695999997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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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 = 297.34 g/mol. Edit any field — others recompute live.
