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3-Chloropropanesulfonyl Chloride
CAS: 1633-82-5 | C3H6Cl2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1633-82-5
Molecular Formula:
C3H6Cl2O2S
Molecular Mass:
177.05 g/mol
Names and Synonyms:
3-Chloropropanesulfonyl Chloride
1-Propanesulfonyl chloride, 3-chloro-
3-Chloro-1-propanesulfonyl chloride
γ-Chloropropanesulfonyl chloride
3-Chloropropanesulfonyl chloride
3-Chloropropylsulfonyl chloride
1-Chloro-3-propanesulfonyl chloride
3-Chloropropansulfonyl chloride
NSC 93777
3-Chloropropane-1-sulfonyl chloride
3-Chloro-n-propanesulfonyl chloride
Identifiers:
SMILES:
O=S(=O)(Cl)CCCCl
InChI:
InChI=1S/C3H6Cl2O2S/c4-2-1-3-8(5,6)7/h1-3H2
Key Properties
Boiling Point
82-85 °C @ Press: 1 Torr
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 | 177.05 g/mol | CAS Common Chemistry |
| 177.052 g/mol | RDKit | |
| 175.946555792 g/mol | RDKit | |
| Boiling Point | 82-85 °C @ Press: 1 Torr | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(Cl)CCCCl | CAS Common Chemistry |
| InChI | InChI=1S/C3H6Cl2O2S/c4-2-1-3-8(5,6)7/h1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GPKDGVXBXQTHRY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Chloropropanesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 1.1839000000000002 | RDKit |
| Molar Refractivity | 34.9768 | RDKit |
