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2-[(4-Aminophenyl)Amino]-5-Nitrobenzenesulfonic Acid
CAS: 91-29-2 | C12H11N3O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
91-29-2
Molecular Formula:
C12H11N3O5S
Molecular Mass:
309.30 g/mol
Names and Synonyms:
2-[(4-Aminophenyl)Amino]-5-Nitrobenzenesulfonic Acid
Benzenesulfonic acid, 2-[(4-aminophenyl)amino]-5-nitro-
Benzenesulfonic acid, 2-(p-aminoanilino)-5-nitro-
2-[(4-Aminophenyl)amino]-5-nitrobenzenesulfonic acid
2-(p-Aminoanilino)-5-nitrobenzenesulfonic acid
4′-Amino-4-nitrodiphenylamine-2-sulfonic acid
Aniline Nitro Nerol Acid
4-Nitro-4′-amino-2-sulfodiphenylamine
4-Amino-4′-nitrodiphenylamine-2′-sulfonic acid
4-Amino-4′-nitro-1,1′-diphenylamine-2′-sulfonic acid
NSC 5534
Identifiers:
SMILES:
Nc1ccc(Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)O)cc1
InChI:
InChI=1S/C12H11N3O5S/c13-8-1-3-9(4-2-8)14-11-6-5-10(15(16)17)7-12(11)21(18,19)20/h1-7,14H,13H2,(H,18,19,20)
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 | 309.30 g/mol | CAS Common Chemistry |
| 309.303 g/mol | RDKit | |
| 309.041941452 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(NC2=CC=C(N)C=C2)C(=C1)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C12H11N3O5S/c13-8-1-3-9(4-2-8)14-11-6-5-10(15(16)17)7-12(11)21(18,19)20/h1-7,14H,13H2,(H,18,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=GSITZZUEHIPPMH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-[(4-Aminophenyl)amino]-5-nitrobenzenesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 135.55999999999997 Ų | RDKit |
| LogP | 2.1673 | RDKit |
| Molar Refractivity | 77.04810000000002 | RDKit |
