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Propanesulfonyl Chloride
CAS: 10147-36-1 | C3H7ClO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10147-36-1
Molecular Formula:
C3H7ClO2S
Molecular Mass:
142.61 g/mol
Names and Synonyms:
Propanesulfonyl Chloride
1-Propanesulfonyl chloride
Propanesulfonyl chloride
Propylsulfonyl chloride
n-Propanesulfonyl chloride
Propan-1-sulfonyl chloride
Identifiers:
SMILES:
CCCS(=O)(=O)Cl
InChI:
InChI=1S/C3H7ClO2S/c1-2-3-7(4,5)6/h2-3H2,1H3
Key Properties
Boiling Point
76-78 °C @ Press: 13 Torr
CAS Common Chemistry
Melting Point
-37 °C
CAS Common Chemistry
Density
1.27 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 |
| 142.60699999999997 g/mol | RDKit | |
| 141.985528144 g/mol | RDKit | |
| Density | 1.27 g/cm³ | CAS Common Chemistry |
| 1.2728 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 76-78 °C @ Press: 13 Torr | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(Cl)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C3H7ClO2S/c1-2-3-7(4,5)6/h2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KPBSJEBFALFJTO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -37 °C | CAS Common Chemistry |
| Name | Propanesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 0.9650000000000001 | RDKit |
| Molar Refractivity | 29.930799999999987 | RDKit |
