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4-Nitroaniline-2-Sulfonic Acid
CAS: 96-75-3 | C6H6N2O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
96-75-3
Molecular Formula:
C6H6N2O5S
Molecular Mass:
218.19 g/mol
Names and Synonyms:
4-Nitroaniline-2-Sulfonic Acid
Benzenesulfonic acid, 2-amino-5-nitro-
2-Amino-5-nitrobenzenesulfonic acid
p-Nitroaniline-o-sulfonic acid
p-Nitroaniline-2-sulfonic acid
4-Nitro-2-sulfoaniline
2-Amino-5-nitrobenzene-1-sulfonic acid
4-Nitroaniline-2-sulfonic acid
1-Amino-4-nitrobenzene-2-sulfonic acid
5-Nitro-2-aminobenzenesulfonic acid
NSC 7540
Identifiers:
SMILES:
Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)O
InChI:
InChI=1S/C6H6N2O5S/c7-5-2-1-4(8(9)10)3-6(5)14(11,12)13/h1-3H,7H2,(H,11,12,13)
Key Properties
Melting Point
196 °C @ Solvent: Water
CAS Common Chemistry
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 |
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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 | 218.19 g/mol | CAS Common Chemistry |
| 217.999742292 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(N)C(=C1)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N2O5S/c7-5-2-1-4(8(9)10)3-6(5)14(11,12)13/h1-3H,7H2,(H,11,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=LTASFWDWBYFZQQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 196 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 4-Nitroaniline-2-sulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 123.52999999999999 Ų | RDKit |
| LogP | 0.4237 | RDKit |
| Molar Refractivity | 47.32340000000001 | RDKit |
