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Molecule
Diethyl Dithiophosphoric Acid
CAS: 298-06-6 · C4H11O2PS2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 298-06-6
- Molecular Formula
- C4H11O2PS2
- Molecular Mass
- 186.24 g/mol
Identifiers
CAS Registry Number
298-06-6
SMILES
CCOP(=S)(S)OCC
InChI Key
IRDLUHRVLVEUHA-UHFFFAOYSA-N
InChI
InChI=1S/C4H11O2PS2/c1-3-5-7(8,9)6-4-2/h3-4H2,1-2H3,(H,8,9)
Names and Synonyms
- Diethyl Dithiophosphoric Acid Synonym
- Phosphorodithioic acid, O,O-diethyl ester Synonym
- O,O′-Diethyl hydrogen dithiophosphate Synonym
- Dithiophosphoric acid O,O-diethyl ester Synonym
- O,O-Diethyl dithiophosphate Synonym
- O,O-Diethyl phosphorodithioate Synonym
- O,O′-Diethyl dithiophosphate Synonym
- O,O-Diethyl hydrogen phosphorodithioate Synonym
- O,O-Diethyl dithiophosphoric acid ester Synonym
- O,O-Diethyl thiolothionophosphate Synonym
- Di-O-ethyl dithiophosphate Synonym
- NSC 171184 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.24 g/mol | CAS Common Chemistry |
| 186.238 g/mol | RDKit | |
| 186.224 g/mol | chempirical lib | |
| Density | 1.18 g/cm³ | CAS Common Chemistry |
| 1.1753 g/cm3 @ 13 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Diethyl_dithiophosphoric_acid | CAS Common Chemistry |
| Canonical SMILES | S=P(S)(OCC)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C4H11O2PS2/c1-3-5-7(8,9)6-4-2/h3-4H2,1-2H3,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=IRDLUHRVLVEUHA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | O,O-Diethyl dithiophosphate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 2.2137000000000002 | RDKit |
| 2.2137 | RDKit | |
| Molar Refractivity | 46.523000000000025 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 185.99380822199998 g/mol | RDKit |
| Boiling Point | 85-90 °C @ 4-5 Torr | CAS Common Chemistry |
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.
External Resources
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MW = 186.24 g/mol; density = 1.180 g/mL. Edit any field — others recompute live.
