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4-Amino-3-Nitrobenzenesulfonic Acid
CAS: 616-84-2 | C6H6N2O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
616-84-2
Molecular Formula:
C6H6N2O5S
Molecular Mass:
218.19 g/mol
Names and Synonyms:
4-Amino-3-Nitrobenzenesulfonic Acid
NSC 638700
NSC 39866
NSC 51813
Benzenesulfonic acid, 4-amino-3-nitro-
Sulfanilic acid, 3-nitro-
4-Amino-3-nitrobenzenesulfonic acid
2-Nitroaniline-4-sulfonic acid
1-Amino-6-nitrobenzene-4-sulphonic acid
Identifiers:
SMILES:
Nc1ccc(S(=O)(=O)O)cc1[N+](=O)[O-]
InChI:
InChI=1S/C6H6N2O5S/c7-5-2-1-4(14(11,12)13)3-6(5)8(9)10/h1-3H,7H2,(H,11,12,13)
Key Properties
Melting Point
>300 °C
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 |
|---|
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(=CC=C1N)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N2O5S/c7-5-2-1-4(14(11,12)13)3-6(5)8(9)10/h1-3H,7H2,(H,11,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=VZLLZDZTQPBHAZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C | CAS Common Chemistry |
| Name | 4-Amino-3-nitrobenzenesulfonic 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 | 123.53 Ų | RDKit |
| LogP | 0.4237 | RDKit |
| Molar Refractivity | 47.32339999999999 | RDKit |
