Back to Search
Molecule
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
Identifiers
CAS Registry Number
298-02-2
SMILES
CCOP(=S)(OCC)SCSCC
InChI Key
BULVZWIRKLYCBC-UHFFFAOYSA-N
InChI
InChI=1S/C7H17O2PS3/c1-4-8-10(11,9-5-2)13-7-12-6-3/h4-7H2,1-3H3
Names and Synonyms
- Phorate Synonym
- Phosphorodithioic acid, O,O-diethyl S-[(ethylthio)methyl] ester Synonym
- L 11/6 Synonym
- ENT 24,042 Synonym
- American Cyanamid 3911 Synonym
- O,O-Diethyl S-ethylmercaptomethyl dithiophosphate Synonym
- O,O-Diethyl S-ethylthiomethyl dithiophosphate Synonym
- O,O-Diethyl S-[(ethylthio)methyl] phosphorodithioate Synonym
- Experimental Insecticide 3911 Synonym
- Phorate Synonym
- Thimet Synonym
- Thimet G Synonym
- Thimet 10G Synonym
- Phorate 10G Synonym
- Timet Synonym
- Granutox Synonym
- VUAgT 182 Synonym
- suScon FuMing Synonym
- Foratox Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 260.39 g/mol | CAS Common Chemistry |
| 260.38599999999997 g/mol | RDKit | |
| 260.386 g/mol | RDKit | |
| 260.365 g/mol | chempirical lib | |
| Density | 1.16 g/cm³ | CAS Common Chemistry |
| 1.156 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phorate | 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 |
| 3.7277 | RDKit | |
| Molar Refractivity | 68.12700000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 260.012829414 g/mol | RDKit |
| Boiling Point | 125-127 °C @ 2.0 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
Convert
Quick conversion
MW = 260.39 g/mol; density = 1.160 g/mL. Edit any field — others recompute live.
