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Prothiofos
CAS: 34643-46-4 | C11H15Cl2O2PS2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
34643-46-4
Molecular Formula:
C11H15Cl2O2PS2
Molecular Mass:
345.25 g/mol
Names and Synonyms:
Prothiofos
Phosphorodithioic acid, O-(2,4-dichlorophenyl) O-ethyl S-propyl ester
Tokuthion
BAY-NTN 8629
Prothiophos
Prothiofos
Toyodan
Dichlorpropaphos
Identifiers:
SMILES:
CCCSP(=S)(OCC)Oc1ccc(Cl)cc1Cl
InChI:
InChI=1S/C11H15Cl2O2PS2/c1-3-7-18-16(17,14-4-2)15-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3
Key Properties
Boiling Point
126.5 °C
CAS Common Chemistry
Melting Point
<25 °C
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 | 345.25 g/mol | CAS Common Chemistry |
| 345.25300000000004 g/mol | RDKit | |
| 343.96281371000003 g/mol | RDKit | |
| Boiling Point | 126.5 °C | CAS Common Chemistry |
| Canonical SMILES | S=P(OC1=CC=C(Cl)C=C1Cl)(OCC)SCCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H15Cl2O2PS2/c1-3-7-18-16(17,14-4-2)15-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FITIWKDOCAUBQD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Prothiofos | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 5.776400000000003 | RDKit |
| Molar Refractivity | 85.75000000000004 | RDKit |
