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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 Mass:
118.97 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
Key Properties
Boiling Point
76 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
-104.5 °C
CAS Common Chemistry
Density
1.64 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 | 118.97 g/mol | CAS Common Chemistry |
| 118.97200000000001 g/mol | RDKit | |
| 117.90469098 g/mol | RDKit | |
| Density | 1.64 g/cm³ | CAS Common Chemistry |
| 1.638 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Thionyl_chloride | CAS Common Chemistry |
| Boiling Point | 76 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | O=S(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/Cl2OS/c1-4(2)3 | CAS Common Chemistry |
| InChI Key | InChIKey=FYSNRJHAOHDILO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -104.5 °C | CAS Common Chemistry |
| Name | Thionyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 4 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.0427 | RDKit |
| Molar Refractivity | 19.848399999999998 | RDKit |
