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Molecule
Thiophosphoryl Chloride
CAS: 3982-91-0 · Cl3PS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3982-91-0
- Molecular Formula
- Cl3PS
- Molecular Mass
- 169.40 g/mol
Identifiers
CAS Registry Number
3982-91-0
SMILES
S=P(Cl)(Cl)Cl
InChI Key
WQYSXVGEZYESBR-UHFFFAOYSA-N
InChI
InChI=1S/Cl3PS/c1-4(2,3)5
Names and Synonyms
- Thiophosphoryl Chloride Synonym
- Phosphorothioic trichloride Synonym
- Thiophosphoryl chloride Synonym
- Phosphorus sulfochloride Synonym
- Phosphorus thiochloride Synonym
- Phosphorothionic trichloride Synonym
- Trichlorophosphine sulfide Synonym
- Thiophosphoryl chloride (PSCl3) Synonym
- Thiophosphoryl trichloride Synonym
- Thiophosphoric trichloride Synonym
- Phosphorus trichloride sulfide Synonym
- Phosphorus thiotrichloride Synonym
- Thiophosphoric acid trichloride Synonym
- Phosphorus sulfide trichloride Synonym
- Trichlorophosphorus thioxide Synonym
- NSC 158334 Synonym
- Phosphorus trichloride sulfide (PCl3S) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 169.40 g/mol | CAS Common Chemistry |
| 169.4 g/mol | RDKit | |
| 169.384 g/mol | chempirical lib | |
| 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 |
| 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 |
| 2.96 | chempirical lib | |
| Molar Refractivity | 31.844 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 167.85239066999998 g/mol | RDKit |
| Boiling Point | 125 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
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100
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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 = 169.40 g/mol; density = 1.640 g/mL. Edit any field — others recompute live.
