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4-Chloro-2,5-Dimethylbenzenesulfonyl Chloride
CAS: 88-49-3 | C8H8Cl2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
88-49-3
Molecular Formula:
C8H8Cl2O2S
Molecular Mass:
239.12 g/mol
Names and Synonyms:
4-Chloro-2,5-Dimethylbenzenesulfonyl Chloride
Benzenesulfonyl chloride, 4-chloro-2,5-dimethyl-
2,5-Xylenesulfonyl chloride, 4-chloro-
4-Chloro-2,5-dimethylbenzenesulfonyl chloride
4-Chloro-2,5-xylenesulfonyl chloride
2,5-Dimethyl-4-chlorobenzenesulfonyl chloride
Identifiers:
SMILES:
Cc1cc(S(=O)(=O)Cl)c(C)cc1Cl
InChI:
InChI=1S/C8H8Cl2O2S/c1-5-4-8(13(10,11)12)6(2)3-7(5)9/h3-4H,1-2H3
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 | 239.12 g/mol | CAS Common Chemistry |
| 239.123 g/mol | RDKit | |
| 237.962205856 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(Cl)C1=CC(=C(Cl)C=C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8Cl2O2S/c1-5-4-8(13(10,11)12)6(2)3-7(5)9/h3-4H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JBYZPUBAISWVDI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Chloro-2,5-dimethylbenzenesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.8843400000000017 | RDKit |
| Molar Refractivity | 53.96480000000002 | RDKit |
