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2,4-Diaminobenzenesulfonic Acid
CAS: 88-63-1 | C6H8N2O3S
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
88-63-1
Molecular Formula:
C6H8N2O3S
Molecular Mass:
188.21 g/mol
Names and Synonyms:
2,4-Diaminobenzenesulfonic Acid
Benzenesulfonic acid, 2,4-diamino-
2,4-Diaminobenzenesulfonic acid
o-Aminosulfanilic acid
1,3-Diaminobenzene-6-sulfonic acid
m-Phenylenediamine-4-sulfonic acid
1,3-Diaminobenzene-4-sulfonic acid
1,3-Phenylenediamine-4-sulfonic acid
4-Sulfo-1,3-diaminobenzene
Metaphenylenediamine-4-sulfonic acid
NSC 7835
2,4-Diamino-1-benzenesulfonic acid
ABSA
1-Sulfo-2,4-phenylenediamine
Identifiers:
SMILES:
Nc1ccc(S(=O)(=O)O)c(N)c1
InChI:
InChI=1S/C6H8N2O3S/c7-4-1-2-6(5(8)3-4)12(9,10)11/h1-3H,7-8H2,(H,9,10,11)
Key Properties
Melting Point
>294 °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 |
|---|
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 | 188.21 g/mol | CAS Common Chemistry |
| 188.208 g/mol | RDKit | |
| 188.025563116 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)C1=CC=C(N)C=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H8N2O3S/c7-4-1-2-6(5(8)3-4)12(9,10)11/h1-3H,7-8H2,(H,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=JVMSQRAXNZPDHF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >294 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 2,4-Diaminobenzenesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 106.41 Ų | RDKit |
| LogP | 0.09769999999999995 | RDKit |
| Molar Refractivity | 45.081399999999995 | RDKit |
