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3,4-Dimethylbenzenesulfonyl Chloride
CAS: 2905-30-8 | C8H9ClO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2905-30-8
Molecular Formula:
C8H9ClO2S
Molecular Mass:
204.68 g/mol
Names and Synonyms:
3,4-Dimethylbenzenesulfonyl Chloride
Benzenesulfonyl chloride, 3,4-dimethyl-
3,4-Xylenesulfonyl chloride
3,4-Dimethylbenzenesulfonyl chloride
4-(Chlorosulfonyl)-1,2-dimethylbenzene
3,4-Dimethylbenzene-1-sulfonyl chloride
3,4-Dimethylbenzenesulphonyl chloride
Identifiers:
SMILES:
Cc1ccc(S(=O)(=O)Cl)cc1C
InChI:
InChI=1S/C8H9ClO2S/c1-6-3-4-8(5-7(6)2)12(9,10)11/h3-5H,1-2H3
Key Properties
Boiling Point
160-162 °C @ Press: 12 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 |
| 204.678 g/mol | RDKit | |
| 204.001178208 g/mol | RDKit | |
| Boiling Point | 160-162 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(Cl)C1=CC=C(C(=C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9ClO2S/c1-6-3-4-8(5-7(6)2)12(9,10)11/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DNMQPRPJIWTNAX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 52 °C | CAS Common Chemistry |
| Name | 3,4-Dimethylbenzenesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.2309400000000004 | RDKit |
| Molar Refractivity | 48.95480000000002 | RDKit |
