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2,4-Dimethylbenzenesulfonic Acid
CAS: 88-61-9 | C8H10O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
88-61-9
Molecular Formula:
C8H10O3S
Molecular Mass:
186.23 g/mol
Names and Synonyms:
2,4-Dimethylbenzenesulfonic Acid
Benzenesulfonic acid, 2,4-dimethyl-
2,4-Xylenesulfonic acid
2,4-Dimethylbenzenesulfonic acid
m-Xylenesulfonic acid
m-Xylene-4-sulfonic acid
SXA 60
2,4-Dimethylbenzene-1-sulfonic acid
Identifiers:
SMILES:
Cc1ccc(S(=O)(=O)O)c(C)c1
InChI:
InChI=1S/C8H10O3S/c1-6-3-4-8(7(2)5-6)12(9,10)11/h3-5H,1-2H3,(H,9,10,11)
Key Properties
Melting Point
61-62 °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 | 186.23 g/mol | CAS Common Chemistry |
| 186.232 g/mol | RDKit | |
| 186.03506518 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)C1=CC=C(C=C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10O3S/c1-6-3-4-8(7(2)5-6)12(9,10)11/h3-5H,1-2H3,(H,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=CHZLVSBMXZSPNN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 61-62 °C | CAS Common Chemistry |
| Name | 2,4-Dimethylbenzenesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| LogP | 1.55014 | RDKit |
| Molar Refractivity | 45.73060000000002 | RDKit |
