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[(2-Chloroethyl)Sulfonyl]Benzene
CAS: 938-09-0 | C8H9ClO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
938-09-0
Molecular Formula:
C8H9ClO2S
Molecular Mass:
204.68 g/mol
Names and Synonyms:
[(2-Chloroethyl)Sulfonyl]Benzene
Benzene, [(2-chloroethyl)sulfonyl]-
Sulfone, 2-chloroethyl phenyl
[(2-Chloroethyl)sulfonyl]benzene
2-(Phenylsulfonyl)ethyl chloride
2-Chloroethyl phenyl sulfone
Phenyl β-chloroethyl sulfone
β-Chloroethyl phenyl sulfone
2-Chloro-1-(phenylsulfonyl)ethane
1-Chloro-2-(phenylsulfonyl)ethane
(2-Chloroethanesulfonyl)benzene
NSC 145234
NSC 207409
NSC 236821
(2-Chloroethylsulfonyl)benzene
Identifiers:
SMILES:
O=S(=O)(CCCl)c1ccccc1
InChI:
InChI=1S/C8H9ClO2S/c9-6-7-12(10,11)8-4-2-1-3-5-8/h1-5H,6-7H2
Key Properties
Boiling Point
168-174 °C @ Press: 7 Torr
CAS Common Chemistry
Melting Point
52 °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 | 204.68 g/mol | CAS Common Chemistry |
| 204.67800000000003 g/mol | RDKit | |
| 204.001178208 g/mol | RDKit | |
| Boiling Point | 168-174 °C @ Press: 7 Torr | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(C=1C=CC=CC1)CCCl | CAS Common Chemistry |
| InChI | InChI=1S/C8H9ClO2S/c9-6-7-12(10,11)8-4-2-1-3-5-8/h1-5H,6-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NUJGORANFDSMOL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 52 °C | CAS Common Chemistry |
| Name | [(2-Chloroethyl)sulfonyl]benzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 1.6991 | RDKit |
| Molar Refractivity | 49.214800000000025 | RDKit |
