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2-Propanesulfonyl Chloride
CAS: 10147-37-2 | C3H7ClO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10147-37-2
Molecular Formula:
C3H7ClO2S
Molecular Mass:
142.61 g/mol
Names and Synonyms:
2-Propanesulfonyl Chloride
2-Propanesulfonyl chloride
Isopropanesulfonyl chloride
Isopropylsulfonyl chloride
2-Propylsulfonyl chloride
i-Propanesulfonyl chloride
1-Methylethylsulfonyl chloride
Isopropyl-2-sulfonyl chloride
Propan-2-ylsulfonyl chloride
Propan-2-sulfonyl chloride
Identifiers:
SMILES:
CC(C)S(=O)(=O)Cl
InChI:
InChI=1S/C3H7ClO2S/c1-3(2)7(4,5)6/h3H,1-2H3
Key Properties
Boiling Point
71-73 °C @ Press: 13 Torr
CAS Common Chemistry
Melting Point
-47 °C
CAS Common Chemistry
Density
1.26 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 | 142.61 g/mol | CAS Common Chemistry |
| 142.607 g/mol | RDKit | |
| 141.985528144 g/mol | RDKit | |
| Density | 1.26 g/cm³ | CAS Common Chemistry |
| 1.2645 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 71-73 °C @ Press: 13 Torr | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(Cl)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H7ClO2S/c1-3(2)7(4,5)6/h3H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DRINJBFRTLBHNF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -47 °C | CAS Common Chemistry |
| Name | 2-Propanesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 0.9634 | RDKit |
| Molar Refractivity | 29.90879999999999 | RDKit |
