Back to Search
Thiophosgene
CAS: 463-71-8 | CCl2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
463-71-8
Molecular Formula:
CCl2S
Molecular Mass:
114.98 g/mol
Names and Synonyms:
Thiophosgene
Carbonothioic dichloride
Thiophosgene
Carbon chlorosulfide
Thiocarbonyl chloride
Carbonic dichloride, thio-
Thiocarbonyl dichloride
Dichlorothiocarbonyl
Thiocarbonic dichloride
Dichlorothioformaldehyde
Carbonyl sulfide dichloride
Carbon dichloride sulfide
Identifiers:
SMILES:
S=C(Cl)Cl
InChI:
InChI=1S/CCl2S/c2-1(3)4
Key Properties
Boiling Point
73 °C
CAS Common Chemistry
Melting Point
<25 °C
CAS Common Chemistry
Density
1.51 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 | 114.98 g/mol | CAS Common Chemistry |
| 114.98400000000001 g/mol | RDKit | |
| 113.90977636 g/mol | RDKit | |
| Density | 1.51 g/cm³ | CAS Common Chemistry |
| 1.508 g/cm3 @ Temp: 15 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Thiophosgene | CAS Common Chemistry |
| Boiling Point | 73 °C | CAS Common Chemistry |
| Canonical SMILES | S=C(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/CCl2S/c2-1(3)4 | CAS Common Chemistry |
| InChI Key | InChIKey=ZWZVWGITAAIFPS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Thiophosgene | 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 | 0.0 Ų | RDKit |
| LogP | 1.7489000000000001 | RDKit |
| Molar Refractivity | 24.304000000000002 | RDKit |
