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Orthanilic Acid
CAS: 88-21-1 | C6H7NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
88-21-1
Molecular Formula:
C6H7NO3S
Molecular Mass:
173.19 g/mol
Names and Synonyms:
Orthanilic Acid
Benzenesulfonic acid, 2-amino-
Benzenesulfonic acid, o-amino-
2-Aminobenzenesulfonic acid
Aniline-o-sulfonic acid
Orthanilic acid
o-Sulfanilic acid
2-Anilinesulfonic acid
o-Aminobenzenesulfonic acid
1-Aminobenzene-2-sulfonic acid
o-Aminophenylsulfonic acid
2-Aminophenylsulfonic acid
2-Sulfoaniline
NSC 147
2-Aminobenzene-1-sulfonic acid
Identifiers:
SMILES:
Nc1ccccc1S(=O)(=O)O
InChI:
InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)
Key Properties
Melting Point
>320 °C (decomp)
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 | 173.19 g/mol | CAS Common Chemistry |
| 173.19299999999998 g/mol | RDKit | |
| 173.014664084 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Orthanilic_acid | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(O)C=1C=CC=CC1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=ZMCHBSMFKQYNKA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >320 °C (decomp) | CAS Common Chemistry |
| Name | 2-Aminobenzenesulfonic acid | CAS Common Chemistry |
| Orthanilic acid | CAS Common Chemistry | |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 80.39 Ų | RDKit |
| LogP | 0.5155000000000001 | RDKit |
| Molar Refractivity | 40.669000000000004 | RDKit |
