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Phorate
CAS: 298-02-2 | C7H17O2PS3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
298-02-2
Molecular Formula:
C7H17O2PS3
Molecular Mass:
260.39 g/mol
Names and Synonyms:
Phorate
Phosphorodithioic acid, O,O-diethyl S-[(ethylthio)methyl] ester
L 11/6
ENT 24,042
American Cyanamid 3911
O,O-Diethyl S-ethylmercaptomethyl dithiophosphate
O,O-Diethyl S-ethylthiomethyl dithiophosphate
O,O-Diethyl S-[(ethylthio)methyl] phosphorodithioate
Experimental Insecticide 3911
Phorate
Thimet
Thimet G
Thimet 10G
Phorate 10G
Timet
Granutox
VUAgT 182
suScon FuMing
Foratox
Identifiers:
SMILES:
CCOP(=S)(OCC)SCSCC
InChI:
InChI=1S/C7H17O2PS3/c1-4-8-10(11,9-5-2)13-7-12-6-3/h4-7H2,1-3H3
Key Properties
Boiling Point
125-127 °C @ Press: 2.0 Torr
CAS Common Chemistry
Melting Point
<-15 °C
CAS Common Chemistry
Density
1.16 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 | 260.39 g/mol | CAS Common Chemistry |
| 260.38599999999997 g/mol | RDKit | |
| 260.012829414 g/mol | RDKit | |
| Density | 1.16 g/cm³ | CAS Common Chemistry |
| 1.156 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phorate | CAS Common Chemistry |
| Boiling Point | 125-127 °C @ Press: 2.0 Torr | CAS Common Chemistry |
| Canonical SMILES | S=P(OCC)(OCC)SCSCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H17O2PS3/c1-4-8-10(11,9-5-2)13-7-12-6-3/h4-7H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BULVZWIRKLYCBC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <-15 °C | CAS Common Chemistry |
| Name | Phorate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 3.727700000000003 | RDKit |
| Molar Refractivity | 68.12700000000004 | RDKit |
