Back to Search
2-Amino-5-Methylbenzenesulfonic Acid
CAS: 88-44-8 | C7H9NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
88-44-8
Molecular Formula:
C7H9NO3S
Molecular Mass:
187.22 g/mol
Names and Synonyms:
2-Amino-5-Methylbenzenesulfonic Acid
Benzenesulfonic acid, 2-amino-5-methyl-
m-Toluenesulfonic acid, 6-amino-
2-Amino-5-methylbenzenesulfonic acid
PTMS
PTMSA
p-Toluidine-m-sulfonic acid
6-Amino-m-toluenesulfonic acid
4-Aminotoluene-3-sulfonic acid
4-Methylaniline-2-sulfonic acid
p-Toluidine-2-sulfonic acid
2-Amino-5-methyl-1-benzenesulfonic acid
4-Methyl-2-sulfoaniline
4B Acid
1-Amino-4-methylbenzene-2-sulfonic acid
NSC 7544
4-Amino-1-methylbenzene-3-sulfonic acid
Identifiers:
SMILES:
Cc1ccc(N)c(S(=O)(=O)O)c1
InChI:
InChI=1S/C7H9NO3S/c1-5-2-3-6(8)7(4-5)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)
Key Properties
Melting Point
93 °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 | 187.22 g/mol | CAS Common Chemistry |
| 187.22000000000003 g/mol | RDKit | |
| 187.030314148 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)C1=CC(=CC=C1N)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H9NO3S/c1-5-2-3-6(8)7(4-5)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=LTPSRQRIPCVMKQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 93 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 2-Amino-5-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 |
