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Molecule
Thionyl Chloride
CAS: 7719-09-7 · Cl2OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7719-09-7
- Molecular Formula
- Cl2OS
- Molecular Mass
- 118.97 g/mol
Identifiers
CAS Registry Number
7719-09-7
SMILES
O=S(Cl)Cl
InChI Key
FYSNRJHAOHDILO-UHFFFAOYSA-N
InChI
InChI=1S/Cl2OS/c1-4(2)3
Names and Synonyms
- Thionyl Chloride Synonym
- Thionyl chloride Synonym
- Sulfurous oxychloride Synonym
- Sulfurous dichloride Synonym
- Sulfinyl chloride Synonym
- Thionyl chloride (SOCl2) Synonym
- Sulfur chloride oxide (Cl2SO) Synonym
- Thionyl dichloride Synonym
- Sulfur oxychloride (SOCl2) Synonym
- Sulfinyl dichloride Synonym
- Sulfur oxychloride Synonym
- Sulfur chloride oxide (SCl2O) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 118.97 g/mol | CAS Common Chemistry |
| 118.97200000000001 g/mol | RDKit | |
| 118.972 g/mol | RDKit | |
| 118.959 g/mol | chempirical lib | |
| Density | 1.64 g/cm³ | CAS Common Chemistry |
| 1.638 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Thionyl_chloride | 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 117.90469098 g/mol | RDKit |
| Boiling Point | 76 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 118.97 g/mol; density = 1.640 g/mL. Edit any field — others recompute live.
