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P-Toluenesulfonic Acid Monohydrate
CAS: 6192-52-5 | C7H10O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6192-52-5
Molecular Formula:
C7H10O4S
Molecular Mass:
190.22 g/mol
Names and Synonyms:
P-Toluenesulfonic Acid Monohydrate
Benzenesulfonic acid, 4-methyl-, hydrate (1:1)
p-Toluenesulfonic acid, monohydrate
Benzenesulfonic acid, 4-methyl-, monohydrate
4-Toluenesulfonic acid monohydrate
4-Methylbenzenesulfonic acid monohydrate
Tosic acid monohydrate
p-Toluenesulfonic acid monohydrate
Para-toluene sulfonic acid monohydrate
Identifiers:
SMILES:
Cc1ccc(S(=O)(=O)O)cc1.O
InChI:
InChI=1S/C7H8O3S.H2O/c1-6-2-4-7(5-3-6)11(8,9)10;/h2-5H,1H3,(H,8,9,10);1H2
Key Properties
Boiling Point
92-119 °C
CAS Common Chemistry
Melting Point
104.8-105.5 °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 | 190.22 g/mol | CAS Common Chemistry |
| 190.0299798 g/mol | RDKit | |
| Boiling Point | 92-119 °C | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(O)C1=CC=C(C=C1)C.O | CAS Common Chemistry |
| InChI | InChI=1S/C7H8O3S.H2O/c1-6-2-4-7(5-3-6)11(8,9)10;/h2-5H,1H3,(H,8,9,10);1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KJIFKLIQANRMOU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 104.8-105.5 °C | CAS Common Chemistry |
| Name | p-Toluenesulfonic acid monohydrate | 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 | 85.87 Ų | RDKit |
| LogP | 0.41702 | RDKit |
| Molar Refractivity | 44.60740000000002 | RDKit |
