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Thionyl Chloride
CAS: 7719-09-7 | Cl2OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7719-09-7
Molecular Formula:
Cl2OS
Molecular Weight:
118.97200000000001 g/mol
Names and Synonyms:
Thionyl Chloride
Thionyl chloride
Sulfurous oxychloride
Sulfurous dichloride
Sulfinyl chloride
Thionyl chloride (SOCl2)
Sulfur chloride oxide (Cl2SO)
Thionyl dichloride
Sulfur oxychloride (SOCl2)
Sulfinyl dichloride
Sulfur oxychloride
Sulfur chloride oxide (SCl2O)
Identifiers:
SMILES:
O=S(Cl)Cl
InChI:
InChI=1S/Cl2OS/c1-4(2)3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 118.97200000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 117.90469098 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 4 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.0427 | RDKit |
| molecular_mass | 118.97 g/mol | Legacy Database |
| density | 1.64 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Thionyl_chloride None | Legacy Database |
| cas-boiling-point | 76 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | O=S(Cl)Cl None | Legacy Database |
| cas-density | 1.638 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/Cl2OS/c1-4(2)3 None | Legacy Database |
| cas-inchi-key | InChIKey=FYSNRJHAOHDILO-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -104.5 °C None | Legacy Database |
| cas-name | Thionyl chloride None | Legacy Database |
| wikipedia-name | Thionyl chloride None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 19.848399999999998 | RDKit |
