Back to Search
Molecule
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
Identifiers
CAS Registry Number
133-59-5
SMILES
Cc1ccccc1S(=O)(=O)Cl
InChI Key
HDECRAPHCDXMIJ-UHFFFAOYSA-N
InChI
InChI=1S/C7H7ClO2S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3
Names and Synonyms
- 2-Methylbenzenesulfonyl Chloride Synonym
- Benzenesulfonyl chloride, 2-methyl- Synonym
- o-Toluenesulfonyl chloride Synonym
- 2-Methylbenzenesulfonyl chloride Synonym
- o-Tosyl chloride Synonym
- o-Tolylsulfonyl chloride Synonym
- 2-Methylphenylsulfonyl chloride Synonym
- o-Methylbenzenesulfonyl chloride Synonym
- 2-Toluenesulfonyl chloride Synonym
- NSC 9354 Synonym
- 2-Methylbenzene-1-sulfonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.65 g/mol | CAS Common Chemistry |
| 190.65099999999998 g/mol | RDKit | |
| 190.651 g/mol | RDKit | |
| 190.641 g/mol | chempirical lib | |
| Density | 1.34 g/cm³ | CAS Common Chemistry |
| 1.3383 g/cm3 @ 20 °C | 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 |
| 1.9225 | RDKit | |
| Molar Refractivity | 44.21780000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 189.985528144 g/mol | RDKit |
| Boiling Point | 154 °C @ 36 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 190.65 g/mol; density = 1.340 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7ClO2S.
