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1-[(2-Chloroethyl)Sulfonyl]-4-Methylbenzene
CAS: 22381-53-9 | C9H11ClO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22381-53-9
Molecular Formula:
C9H11ClO2S
Molecular Mass:
218.70 g/mol
Names and Synonyms:
1-[(2-Chloroethyl)Sulfonyl]-4-Methylbenzene
Benzene, 1-[(2-chloroethyl)sulfonyl]-4-methyl-
Sulfone, 2-chloroethyl p-tolyl
1-[(2-Chloroethyl)sulfonyl]-4-methylbenzene
p-Toluene 2-chloroethyl sulphone
1-Tosyl-2-chloroethane
NSC 9012
1-(2-Chloroethanesulfonyl)-4-methylbenzene
Identifiers:
SMILES:
Cc1ccc(S(=O)(=O)CCCl)cc1
InChI:
InChI=1S/C9H11ClO2S/c1-8-2-4-9(5-3-8)13(11,12)7-6-10/h2-5H,6-7H2,1H3
Key Properties
Boiling Point
140 °C @ Press: 1.5 Torr
CAS Common Chemistry
Melting Point
22.5 °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 | 218.70 g/mol | CAS Common Chemistry |
| 218.70499999999998 g/mol | RDKit | |
| 218.016828272 g/mol | RDKit | |
| Boiling Point | 140 °C @ Press: 1.5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(C1=CC=C(C=C1)C)CCCl | CAS Common Chemistry |
| InChI | InChI=1S/C9H11ClO2S/c1-8-2-4-9(5-3-8)13(11,12)7-6-10/h2-5H,6-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KUAGAJLNIOIGRN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 22.5 °C | CAS Common Chemistry |
| Name | 1-[(2-Chloroethyl)sulfonyl]-4-methylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 2.00752 | RDKit |
| Molar Refractivity | 53.95180000000003 | RDKit |
