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3-Chlorobenzenesulfonyl Chloride
CAS: 2888-06-4 | C6H4Cl2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2888-06-4
Molecular Formula:
C6H4Cl2O2S
Molecular Mass:
211.07 g/mol
Names and Synonyms:
3-Chlorobenzenesulfonyl Chloride
Benzenesulfonyl chloride, 3-chloro-
Benzenesulfonyl chloride, m-chloro-
3-Chlorobenzenesulfonyl chloride
m-Chlorobenzenesulfonyl chloride
3-Chlorophenylsulfonyl chloride
3-Chlorobenzene-1-sulfonyl chloride
Identifiers:
SMILES:
O=S(=O)(Cl)c1cccc(Cl)c1
InChI:
InChI=1S/C6H4Cl2O2S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H
Key Properties
Boiling Point
142-145 °C @ Press: 16 Torr
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 | 211.07 g/mol | CAS Common Chemistry |
| 211.06900000000002 g/mol | RDKit | |
| 209.930905728 g/mol | RDKit | |
| Boiling Point | 142-145 °C @ Press: 16 Torr | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(Cl)C=1C=CC=C(Cl)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4Cl2O2S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=OINWZUJVEXUHCC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Chlorobenzenesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 2.2675 | RDKit |
| Molar Refractivity | 44.490800000000014 | RDKit |
