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4-Chlorobenzenesulfonyl Chloride
CAS: 98-60-2 | C6H4Cl2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
98-60-2
Molecular Formula:
C6H4Cl2O2S
Molecular Mass:
211.07 g/mol
Names and Synonyms:
4-Chlorobenzenesulfonyl Chloride
Benzenesulfonyl chloride, 4-chloro-
Benzenesulfonyl chloride, p-chloro-
4-Chlorobenzenesulfonyl chloride
p-Chlorobenzenesulfonyl chloride
p-Chlorophenylsulfonyl chloride
4-Chlorophenylsulfonyl chloride
NSC 6956
4-Chlorobenzene-1-sulfonyl chloride
Identifiers:
SMILES:
O=S(=O)(Cl)c1ccc(Cl)cc1
InChI:
InChI=1S/C6H4Cl2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H
Key Properties
Boiling Point
141 °C @ Press: 15 Torr
CAS Common Chemistry
Melting Point
55 °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 | 211.07 g/mol | CAS Common Chemistry |
| 211.06900000000002 g/mol | RDKit | |
| 209.930905728 g/mol | RDKit | |
| Boiling Point | 141 °C @ Press: 15 Torr | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(Cl)C1=CC=C(Cl)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4Cl2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=ZLYBFBAHAQEEQQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 55 °C | CAS Common Chemistry |
| Name | 4-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 |
