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Diethyl Dithiophosphoric Acid
CAS: 298-06-6 | C4H11O2PS2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
298-06-6
Molecular Formula:
C4H11O2PS2
Molecular Mass:
186.24 g/mol
Names and Synonyms:
Diethyl Dithiophosphoric Acid
Phosphorodithioic acid, O,O-diethyl ester
O,O′-Diethyl hydrogen dithiophosphate
Dithiophosphoric acid O,O-diethyl ester
O,O-Diethyl dithiophosphate
O,O-Diethyl phosphorodithioate
O,O′-Diethyl dithiophosphate
O,O-Diethyl hydrogen phosphorodithioate
O,O-Diethyl dithiophosphoric acid ester
O,O-Diethyl thiolothionophosphate
Di-O-ethyl dithiophosphate
NSC 171184
Identifiers:
SMILES:
CCOP(=S)(S)OCC
InChI:
InChI=1S/C4H11O2PS2/c1-3-5-7(8,9)6-4-2/h3-4H2,1-2H3,(H,8,9)
Key Properties
Boiling Point
85-90 °C @ Press: 4-5 Torr
CAS Common Chemistry
Density
1.18 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 | 186.24 g/mol | CAS Common Chemistry |
| 186.238 g/mol | RDKit | |
| 185.99380822199998 g/mol | RDKit | |
| Density | 1.18 g/cm³ | CAS Common Chemistry |
| 1.1753 g/cm3 @ Temp: 13 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Diethyl_dithiophosphoric_acid | CAS Common Chemistry |
| Boiling Point | 85-90 °C @ Press: 4-5 Torr | 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 |
| Diethyl dithiophosphoric acid | 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 |
| Molar Refractivity | 46.523000000000025 | RDKit |
