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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 Weight:
177.052 g/mol
Names and Synonyms:
3-Chloropropanesulfonyl Chloride
NSC 93777
1-Chloro-3-propanesulfonyl chloride
3-Chloropropanesulfonyl chloride
3-Chloro-1-propanesulfonyl chloride
1-Propanesulfonyl chloride, 3-chloro-
3-Chloropropylsulfonyl chloride
3-Chloro-n-propanesulfonyl chloride
3-Chloropropane-1-sulfonyl chloride
3-Chloropropansulfonyl chloride
γ-Chloropropanesulfonyl chloride
Identifiers:
SMILES:
O=S(=O)(Cl)CCCCl
InChI:
InChI=1S/C3H6Cl2O2S/c4-2-1-3-8(5,6)7/h1-3H2
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 177.052 g/mol | RDKit |
| Exact | Exact Molecular Weight | 175.946555792 g/mol | RDKit |
| Heavy | Heavy Atom Count | 8 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 3 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 34.14 Ų | RDKit |
| Physical Properties | LogP | 1.1839000000000002 | RDKit |
| molecular_mass | 177.05 g/mol | Legacy Database | |
| cas-boiling-point | 82-85 °C @ Press: 1 Torr | Legacy Database | |
| cas-canonical-smile | O=S(=O)(Cl)CCCCl | Legacy Database | |
| cas-inchi | InChI=1S/C3H6Cl2O2S/c4-2-1-3-8(5,6)7/h1-3H2 | Legacy Database | |
| cas-inchi-key | InChIKey=GPKDGVXBXQTHRY-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 3-Chloropropanesulfonyl chloride | Legacy Database | |
| Molar | Molar Refractivity | 34.9768 | RDKit |
