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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 Weight:
114.98400000000001 g/mol
Names and Synonyms:
Thiophosgene
Carbon dichloride sulfide
Carbonyl sulfide dichloride
Dichlorothioformaldehyde
Thiocarbonic dichloride
Dichlorothiocarbonyl
Thiocarbonyl dichloride
Carbonic dichloride, thio-
Thiocarbonyl chloride
Carbon chlorosulfide
Thiophosgene
Carbonothioic dichloride
Identifiers:
SMILES:
S=C(Cl)Cl
InChI:
InChI=1S/CCl2S/c2-1(3)4
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 | 114.98400000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 113.90977636 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 | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.7489000000000001 | RDKit |
| molecular_mass | 114.98 g/mol | Legacy Database |
| density | 1.51 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Thiophosgene None | Legacy Database |
| cas-boiling-point | 73 °C None | Legacy Database |
| cas-canonical-smile | S=C(Cl)Cl None | Legacy Database |
| cas-density | 1.508 g/cm3 @ Temp: 15 °C None | Legacy Database |
| cas-inchi | InChI=1S/CCl2S/c2-1(3)4 None | Legacy Database |
| cas-inchi-key | InChIKey=ZWZVWGITAAIFPS-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | <25 °C None | Legacy Database |
| cas-name | Thiophosgene None | Legacy Database |
| wikipedia-name | Thiophosgene None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 24.304000000000002 | RDKit |
