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Ethyl P-Toluenesulfonate
CAS: 80-40-0 | C9H12O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
80-40-0
Molecular Formula:
C9H12O3S
Molecular Mass:
200.26 g/mol
Names and Synonyms:
Ethyl P-Toluenesulfonate
Benzenesulfonic acid, 4-methyl-, ethyl ester
p-Toluenesulfonic acid, ethyl ester
Ethyl p-methylbenzenesulfonate
Ethyl p-toluenesulfonate
Ethyl tosylate
Ethyl p-tosylate
Ethyl toluenesulfonate
Ethyl 4-toluenesulfonate
Ethyl 4-methylbenzenesulfonate
Toluene-4-sulfonic acid ethyl ester
NSC 8887
Aldrich 104256
Identifiers:
SMILES:
CCOS(=O)(=O)c1ccc(C)cc1
InChI:
InChI=1S/C9H12O3S/c1-3-12-13(10,11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3
Key Properties
Boiling Point
173 °C @ Press: 15 Torr
CAS Common Chemistry
Melting Point
33 °C
CAS Common Chemistry
Density
1.17 g/cm³
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 | 200.26 g/mol | CAS Common Chemistry |
| 200.25900000000001 g/mol | RDKit | |
| 200.050715244 g/mol | RDKit | |
| Density | 1.17 g/cm³ | CAS Common Chemistry |
| 1.17 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 173 °C @ Press: 15 Torr | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(OCC)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H12O3S/c1-3-12-13(10,11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VRZVPALEJCLXPR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 33 °C | CAS Common Chemistry |
| Name | Ethyl p-toluenesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 1.72022 | RDKit |
| Molar Refractivity | 49.99080000000003 | RDKit |
