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Dimethyl Dithiophosphoric Acid
CAS: 756-80-9 | C2H7O2PS2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
756-80-9
Molecular Formula:
C2H7O2PS2
Molecular Mass:
158.18 g/mol
Names and Synonyms:
Dimethyl Dithiophosphoric Acid
Phosphorodithioic acid, O,O-dimethyl ester
Methyl phosphorodithioate
O,O-Dimethyl dithiophosphate
O,O-Dimethyl phosphorodithioic acid
O,O-Dimethyl hydrogen dithiophosphate
O,O-Dimethyl dithiophosphoric acid
O,O-Dimethyl phosphorodithioate
O,O′-Dimethyl hydrogen dithiophosphate
O,O′-Dimethyl dithiophosphate
Identifiers:
SMILES:
COP(=S)(S)OC
InChI:
InChI=1S/C2H7O2PS2/c1-3-5(6,7)4-2/h1-2H3,(H,6,7)
Key Properties
Boiling Point
62-63 °C @ Press: 4.5 Torr
CAS Common Chemistry
Density
1.29 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 | 158.18 g/mol | CAS Common Chemistry |
| 158.184 g/mol | RDKit | |
| 157.962508094 g/mol | RDKit | |
| Density | 1.29 g/cm³ | CAS Common Chemistry |
| 1.2888 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dimethyl_dithiophosphoric_acid | CAS Common Chemistry |
| Boiling Point | 62-63 °C @ Press: 4.5 Torr | CAS Common Chemistry |
| Canonical SMILES | S=P(S)(OC)OC | CAS Common Chemistry |
| InChI | InChI=1S/C2H7O2PS2/c1-3-5(6,7)4-2/h1-2H3,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=CZGGKXNYNPJFAX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | O,O-Dimethyl phosphorodithioate | CAS Common Chemistry |
| Dimethyl dithiophosphoric acid | CAS Common Chemistry | |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 1.4335 | RDKit |
| Molar Refractivity | 37.28900000000001 | RDKit |
