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Molecule
O,O-Diethyl Phosphorochloridothioate
CAS: 2524-04-1 · C4H10ClO2PS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2524-04-1
- Molecular Formula
- C4H10ClO2PS
- Molecular Mass
- 188.62 g/mol
Identifiers
CAS Registry Number
2524-04-1
SMILES
CCOP(=S)(Cl)OCC
InChI Key
KMJJJTCKNZYTEY-UHFFFAOYSA-N
InChI
InChI=1S/C4H10ClO2PS/c1-3-6-8(5,9)7-4-2/h3-4H2,1-2H3
Names and Synonyms
- O,O-Diethyl Phosphorochloridothioate Systematic Name
- Phosphorochloridothioic acid, O,O-diethyl ester Synonym
- Ethyl phosphorochloridothioate ((EtO)2ClPS) Synonym
- Diethyl chlorothiophosphate Synonym
- O,O-Diethyl phosphorochloridothioate Synonym
- O,O-Diethyl phosphorochlorothioate Synonym
- Diethyl phosphorochloridothioate Synonym
- Diethyl phosphorochlorothioate Synonym
- Diethyl thiophosphoryl chloride Synonym
- O,O-Diethyl chlorothiophosphate Synonym
- O,O-Diethyl chlorothiophosphonate Synonym
- O,O-Diethyl phosphorothionochloridate Synonym
- O,O-Diethyl thiophosphoryl chloride Synonym
- Diethyl phosphorothiochloridate Synonym
- O,O-Diethyl chlorothionophosphate Synonym
- O,O-Diethyl thionophosphoric chloride Synonym
- O,O-Diethyl thionophosphoryl chloride Synonym
- O,O-Diethyl thiophosphorochloridate Synonym
- O,O-Diethyl chloridothionophosphate Synonym
- O,O-Diethyl phosphorothiochloridate Synonym
- O,O-Diethyl thionophosphorochloridate Synonym
- O,O-Diethyl chloridophosphorothioate Synonym
- Diethoxythiophosphoryl chloride Synonym
- Diethyl phosphorothionochloridate Synonym
- O,O-Diethyl thiophosphoric acid chloride Synonym
- (Chlorodiethoxy)phosphine sulfide Synonym
- O,O-Diethyl chlorophosphorothioate Synonym
- NSC 43776 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.62 g/mol | CAS Common Chemistry |
| 188.61599999999999 g/mol | RDKit | |
| 188.616 g/mol | RDKit | |
| 188.606 g/mol | chempirical lib | |
| Density | 1.20 g/cm³ | CAS Common Chemistry |
| 1.196 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 110 °C | CAS Common Chemistry |
| Canonical SMILES | S=P(Cl)(OCC)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C4H10ClO2PS/c1-3-6-8(5,9)7-4-2/h3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KMJJJTCKNZYTEY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -75 °C | CAS Common Chemistry |
| Name | O,O-Diethyl phosphorochloridothioate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 2.5227000000000004 | RDKit |
| 2.5227 | RDKit | |
| Molar Refractivity | 43.39000000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 187.98276487 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 188.62 g/mol; density = 1.200 g/mL. Edit any field — others recompute live.
