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Thiophosphoryl Chloride
CAS: 3982-91-0 | Cl3PS
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
3982-91-0
Molecular Formula:
Cl3PS
Molecular Mass:
169.40 g/mol
Names and Synonyms:
Thiophosphoryl Chloride
Phosphorothioic trichloride
Thiophosphoryl chloride
Phosphorus sulfochloride
Phosphorus thiochloride
Phosphorothionic trichloride
Trichlorophosphine sulfide
Thiophosphoryl chloride (PSCl3)
Thiophosphoryl trichloride
Thiophosphoric trichloride
Phosphorus trichloride sulfide
Phosphorus thiotrichloride
Thiophosphoric acid trichloride
Phosphorus sulfide trichloride
Trichlorophosphorus thioxide
NSC 158334
Phosphorus trichloride sulfide (PCl3S)
Identifiers:
SMILES:
S=P(Cl)(Cl)Cl
InChI:
InChI=1S/Cl3PS/c1-4(2,3)5
Key Properties
Boiling Point
125 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
-35 °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 | 169.40 g/mol | CAS Common Chemistry |
| 169.4 g/mol | RDKit | |
| 167.85239066999998 g/mol | RDKit | |
| Density | 1.64 g/cm³ | CAS Common Chemistry |
| 1.635 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Thiophosphoryl_chloride | CAS Common Chemistry |
| Boiling Point | 125 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | S=P(Cl)(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/Cl3PS/c1-4(2,3)5 | CAS Common Chemistry |
| InChI Key | InChIKey=WQYSXVGEZYESBR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -35 °C | CAS Common Chemistry |
| Name | Thiophosphoryl chloride | CAS Common Chemistry |
| Heavy Atom Count | 5 | 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 | 2.9273 | RDKit |
| Molar Refractivity | 31.844 | RDKit |
