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Ammonium Diethyl Dithiophosphate
CAS: 1068-22-0 | C4H14NO2PS2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1068-22-0
Molecular Formula:
C4H14NO2PS2
Molecular Mass:
203.27 g/mol
Names and Synonyms:
Ammonium Diethyl Dithiophosphate
Phosphorodithioic acid, O,O-diethyl ester, ammonium salt (1:1)
Phosphorodithioic acid, O,O-diethyl ester, ammonium salt
Ammonium ethyl phosphorodithioate
Ammonium O,O′-diethyldithiophosphate
Ammonium O,O-diethyl dithiophosphate
S-Ammonium O,O′-diethyl phosphorodithioate
Ammonium O,O-diethyl phosphorodithioate
O,O-Diethyl ammonium phosphorodithioate
NF 133
Ammonium diethyldithiophosphate
Ammonium di-O-ethyl dithiophosphate
O,O-Diethylphosphorodithioic acid ammonium salt
Ammonium O,O-diethyl phosphorodithioate(1-)
Ethyl ammonium phosphorodithioate, (EtO)2(NH4S)PS
Kejunlin
Identifiers:
SMILES:
CCOP(=S)(S)OCC.N
InChI:
InChI=1S/C4H11O2PS2.H3N/c1-3-5-7(8,9)6-4-2;/h3-4H2,1-2H3,(H,8,9);1H3
Key Properties
Melting Point
165-166 °C @ Solvent: Ethanol
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 | 203.27 g/mol | CAS Common Chemistry |
| 203.269 g/mol | RDKit | |
| 203.02035731799998 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ammonium_diethyl_dithiophosphate | CAS Common Chemistry |
| Canonical SMILES | S=P(S)(OCC)OCC.N | CAS Common Chemistry |
| InChI | InChI=1S/C4H11O2PS2.H3N/c1-3-5-7(8,9)6-4-2;/h3-4H2,1-2H3,(H,8,9);1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HFRHTRKMBOQLLL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 165-166 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Ammonium diethyldithiophosphate | CAS Common Chemistry |
| Ammonium diethyl dithiophosphate | CAS Common Chemistry | |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 53.46 Ų | RDKit |
| LogP | 2.3756999999999997 | RDKit |
| Molar Refractivity | 51.54510000000002 | RDKit |
