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Molecule
Dimethyl Chlorothiophosphate
CAS: 2524-03-0 · C2H6ClO2PS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2524-03-0
- Molecular Formula
- C2H6ClO2PS
- Molecular Mass
- 160.56 g/mol
Identifiers
CAS Registry Number
2524-03-0
SMILES
COP(=S)(Cl)OC
InChI Key
XFBJRFNXPUCPKU-UHFFFAOYSA-N
InChI
InChI=1S/C2H6ClO2PS/c1-4-6(3,7)5-2/h1-2H3
Names and Synonyms
- Dimethyl Chlorothiophosphate Common Name
- Phosphorochloridothioic acid, O,O-dimethyl ester Synonym
- Methyl phosphorochloridothioate ((MeO)2ClPS) Synonym
- Dimethyl chlorothiophosphate Synonym
- Chlorodimethoxyphosphine sulfide Synonym
- Dimethyl chlorothionophosphate Synonym
- Dimethyl thiophosphorochloridate Synonym
- O,O-Dimethyl phosphorochloridothioate Synonym
- O,O-Dimethyl chlorothiophosphate Synonym
- O,O-Dimethyl phosphorothionochloridate Synonym
- O,O-Dimethyl thiophosphoric acid chloride Synonym
- Dimethoxy thiophosphonyl chloride Synonym
- O,O-Dimethylthionophosphoryl chloride Synonym
- Dimethyl thionophosphorochloridate Synonym
- O,O-Dimethyl thiophosphoryl chloride Synonym
- O,O-Dimethyl chlorothionophosphate Synonym
- O,O-Dimethyl thionophosphorochloridate Synonym
- O,O-Dimethyl phosphorochlorothioate Synonym
- Dimethyl chlorophosphorothioate Synonym
- O,O-Dimethyl chlorophosphorothioate Synonym
- NSC 132984 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.56 g/mol | CAS Common Chemistry |
| 160.56199999999998 g/mol | RDKit | |
| 160.562 g/mol | RDKit | |
| 160.552 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dimethyl_chlorothiophosphate | CAS Common Chemistry |
| Canonical SMILES | S=P(Cl)(OC)OC | CAS Common Chemistry |
| InChI | InChI=1S/C2H6ClO2PS/c1-4-6(3,7)5-2/h1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XFBJRFNXPUCPKU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dimethyl chlorothiophosphate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 1.7425 | RDKit |
| Molar Refractivity | 34.156 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 159.95146474199998 g/mol | RDKit |
| Boiling Point | 66-67 °C @ 16 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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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MW = 160.56 g/mol. Edit any field — others recompute live.
