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5-Amino-2-Methylbenzenesulfonic Acid
CAS: 118-88-7 | C7H9NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
118-88-7
Molecular Formula:
C7H9NO3S
Molecular Mass:
187.22 g/mol
Names and Synonyms:
5-Amino-2-Methylbenzenesulfonic Acid
Benzenesulfonic acid, 5-amino-2-methyl-
o-Toluenesulfonic acid, 5-amino-
5-Amino-2-methylbenzenesulfonic acid
5-Amino-2-methyl-1-sulfobenzene
4-Amino-2-sulfotoluene
5-Amino-o-toluenesulfonic acid
4-Methyl-3-sulfoaniline
p-Toluidine-o-sulfonic acid
3-Amino-6-methylbenzenesulfonic acid
3-Sulfo-4-methylaniline
4-Aminotoluene-2-sulfonic acid
4-Toluidine-3-sulfonic acid
1-Amino-4-methylbenzene-3-sulfonic acid
NSC 22958
NSC 5586
4-Methylaniline-3-sulfonic acid
2-Methyl-5-amino benzene sulfonic acid
Identifiers:
SMILES:
Cc1ccc(N)cc1S(=O)(=O)O
InChI:
InChI=1S/C7H9NO3S/c1-5-2-3-6(8)4-7(5)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)
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 | 187.22 g/mol | CAS Common Chemistry |
| 187.030314148 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)C1=CC(N)=CC=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H9NO3S/c1-5-2-3-6(8)4-7(5)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=BRKFTWHPLMMNHF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C | CAS Common Chemistry |
| Name | 5-Amino-2-methylbenzenesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 0.82392 | RDKit |
| Molar Refractivity | 45.40600000000001 | RDKit |
