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(4-Chlorophenyl)Methanesulfonyl Chloride
CAS: 6966-45-6 | C7H6Cl2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6966-45-6
Molecular Formula:
C7H6Cl2O2S
Molecular Mass:
225.10 g/mol
Names and Synonyms:
(4-Chlorophenyl)Methanesulfonyl Chloride
Benzenemethanesulfonyl chloride, 4-chloro-
α-Toluenesulfonyl chloride, p-chloro-
4-Chlorobenzenemethanesulfonyl chloride
(p-Chlorophenyl)methanesulfonyl chloride
p-Chlorobenzylsulfonyl chloride
(4-Chlorophenyl)methanesulfonyl chloride
4-Chlorobenzylsulfonyl chloride
NSC 18788
(4-Chlorophenyl)methanesulfonic acid chloride
Identifiers:
SMILES:
O=S(=O)(Cl)Cc1ccc(Cl)cc1
InChI:
InChI=1S/C7H6Cl2O2S/c8-7-3-1-6(2-4-7)5-12(9,10)11/h1-4H,5H2
Key Properties
Melting Point
90-91 °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 | 225.10 g/mol | CAS Common Chemistry |
| 225.09600000000003 g/mol | RDKit | |
| 223.946555792 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(Cl)CC1=CC=C(Cl)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6Cl2O2S/c8-7-3-1-6(2-4-7)5-12(9,10)11/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DBJRPJSDYFDWPV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 90-91 °C | CAS Common Chemistry |
| Name | (4-Chlorophenyl)methanesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 2.4086000000000007 | RDKit |
| Molar Refractivity | 49.92880000000002 | RDKit |
