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Carbophenothion
CAS: 786-19-6 | C11H16ClO2PS3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
786-19-6
Molecular Formula:
C11H16ClO2PS3
Molecular Mass:
342.87 g/mol
Names and Synonyms:
Carbophenothion
Trithion
Carbofenthion
Ethyl carbophenothion
Hexathion
Carbofenothion
O,O-Diethyl S-(p-chlorophenylthio)methyl phosphorodithioate
Garrathion
R 1303
Carbofenotion
NSC 231691
Phosphorodithioic acid, S-[[(4-chlorophenyl)thio]methyl] O,O-diethyl ester
Phosphorodithioic acid, S-[[(p-chlorophenyl)thio]methyl] O,O-diethyl ester
R 1303 (pesticide)
ENT 23,708
Acarithion
Carbophenothion
S-[[(p-Chlorophenyl)thio]methyl] O,O-diethyl phosphorodithioate
Oleoakarithion
Stauffer R 1303
Identifiers:
SMILES:
CCOP(=S)(OCC)SCSc1ccc(Cl)cc1
InChI:
InChI=1S/C11H16ClO2PS3/c1-3-13-15(16,14-4-2)18-9-17-11-7-5-10(12)6-8-11/h5-8H,3-4,9H2,1-2H3
Key Properties
Boiling Point
82 °C @ Press: 0.01 Torr
CAS Common Chemistry
Density
1.27 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 | 342.87 g/mol | CAS Common Chemistry |
| 342.875 g/mol | RDKit | |
| 341.973857062 g/mol | RDKit | |
| Density | 1.27 g/cm³ | CAS Common Chemistry |
| 1.271 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Carbophenothion | CAS Common Chemistry |
| Boiling Point | 82 °C @ Press: 0.01 Torr | CAS Common Chemistry |
| Canonical SMILES | S=P(OCC)(OCC)SCSC1=CC=C(Cl)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H16ClO2PS3/c1-3-13-15(16,14-4-2)18-9-17-11-7-5-10(12)6-8-11/h5-8H,3-4,9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VEDTXTNSFWUXGQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Carbophenothion | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 5.420300000000004 | RDKit |
| Molar Refractivity | 87.30400000000003 | RDKit |
