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2-Chloroethyl P-Toluenesulfonate
CAS: 80-41-1 | C9H11ClO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
80-41-1
Molecular Formula:
C9H11ClO3S
Molecular Mass:
234.70 g/mol
Names and Synonyms:
2-Chloroethyl P-Toluenesulfonate
Ethanol, 2-chloro-, 1-(4-methylbenzenesulfonate)
Ethanol, 2-chloro-, 4-methylbenzenesulfonate
Ethanol, 2-chloro-, p-toluenesulfonate
2-Chloroethanol p-toluenesulfonate
2-Chloroethyl p-toluenesulfonate
2-Chloroethyl p-tosylate
β-Chloroethyl p-toluenesulfonate
2-Chloroethyl tosylate
2-(p-Toluenesulfonyloxy)ethyl chloride
2-Chloroethyl 4-methylbenzenesulfonate
2-Chloroethanol tosylate
2-Tosyloxyethyl chloride
β-Chloroethyl tosylate
2-Chloro-1-(p-toluenesulfonyl)ethane
NSC 6079
Toluene-4-sulfonic acid 2-chloroethyl ester
p-Toluenesulfonic acid 2-chloroethyl ester
2-Chloroethyl 4-methylbenzene-1-sulfonate
Identifiers:
SMILES:
Cc1ccc(S(=O)(=O)OCCCl)cc1
InChI:
InChI=1S/C9H11ClO3S/c1-8-2-4-9(5-3-8)14(11,12)13-7-6-10/h2-5H,6-7H2,1H3
Key Properties
Boiling Point
210 °C @ Press: 21 Torr
CAS Common Chemistry
Melting Point
22.5-23.0 °C
CAS Common Chemistry
Density
1.36 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 | 234.70 g/mol | CAS Common Chemistry |
| 234.70399999999998 g/mol | RDKit | |
| 234.011742892 g/mol | RDKit | |
| Density | 1.36 g/cm³ | CAS Common Chemistry |
| 1.361 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 210 °C @ Press: 21 Torr | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(OCCCl)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H11ClO3S/c1-8-2-4-9(5-3-8)14(11,12)13-7-6-10/h2-5H,6-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZXNMIUJDTOMBPV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 22.5-23.0 °C | CAS Common Chemistry |
| Name | 2-Chloroethyl p-toluenesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 1.9391200000000002 | RDKit |
| Molar Refractivity | 55.03680000000003 | RDKit |
