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2-Methylbenzenesulfonyl Chloride
CAS: 133-59-5 | C7H7ClO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
133-59-5
Molecular Formula:
C7H7ClO2S
Molecular Mass:
190.65 g/mol
Names and Synonyms:
2-Methylbenzenesulfonyl Chloride
Benzenesulfonyl chloride, 2-methyl-
o-Toluenesulfonyl chloride
2-Methylbenzenesulfonyl chloride
o-Tosyl chloride
o-Tolylsulfonyl chloride
2-Methylphenylsulfonyl chloride
o-Methylbenzenesulfonyl chloride
2-Toluenesulfonyl chloride
NSC 9354
2-Methylbenzene-1-sulfonyl chloride
Identifiers:
SMILES:
Cc1ccccc1S(=O)(=O)Cl
InChI:
InChI=1S/C7H7ClO2S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3
Key Properties
Boiling Point
154 °C @ Press: 36 Torr
CAS Common Chemistry
Melting Point
10.2 °C
CAS Common Chemistry
Density
1.34 g/cm³
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 | 190.65 g/mol | CAS Common Chemistry |
| 190.65099999999998 g/mol | RDKit | |
| 189.985528144 g/mol | RDKit | |
| Density | 1.34 g/cm³ | CAS Common Chemistry |
| 1.3383 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 154 °C @ Press: 36 Torr | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(Cl)C=1C=CC=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H7ClO2S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HDECRAPHCDXMIJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 10.2 °C | CAS Common Chemistry |
| Name | 2-Methylbenzenesulfonyl 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 | 1.92252 | RDKit |
| Molar Refractivity | 44.21780000000002 | RDKit |
