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Molecule
Thiophosgene
CAS: 463-71-8 · CCl2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 463-71-8
- Molecular Formula
- CCl2S
- Molecular Mass
- 114.98 g/mol
Identifiers
CAS Registry Number
463-71-8
SMILES
S=C(Cl)Cl
InChI Key
ZWZVWGITAAIFPS-UHFFFAOYSA-N
InChI
InChI=1S/CCl2S/c2-1(3)4
Names and Synonyms
- Thiophosgene Common Name
- Carbonothioic dichloride Synonym
- Thiophosgene Synonym
- Carbon chlorosulfide Synonym
- Thiocarbonyl chloride Synonym
- Carbonic dichloride, thio- Synonym
- Thiocarbonyl dichloride Synonym
- Dichlorothiocarbonyl Synonym
- Thiocarbonic dichloride Synonym
- Dichlorothioformaldehyde Synonym
- Carbonyl sulfide dichloride Synonym
- Carbon dichloride sulfide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Name | Thiophosgene | CAS Common Chemistry |
| Molecular Mass | 114.98 g/mol | CAS Common Chemistry |
| 114.98400000000001 g/mol | RDKit | |
| 114.984 g/mol | RDKit | |
| 114.971 g/mol | chempirical lib | |
| Density | 1.51 g/cm³ | CAS Common Chemistry |
| 1.508 g/cm3 @ 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 |
| 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 |
| 1.7489 | RDKit | |
| Molar Refractivity | 24.304000000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 113.90977636 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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 = 114.98 g/mol; density = 1.510 g/mL. Edit any field — others recompute live.
