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Molecule
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
Identifiers
CAS Registry Number
786-19-6
SMILES
CCOP(=S)(OCC)SCSc1ccc(Cl)cc1
InChI Key
VEDTXTNSFWUXGQ-UHFFFAOYSA-N
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
Names and Synonyms
- Carbophenothion Common Name
- Trithion Synonym
- Carbofenthion Synonym
- Ethyl carbophenothion Synonym
- Hexathion Synonym
- Carbofenothion Synonym
- O,O-Diethyl S-(p-chlorophenylthio)methyl phosphorodithioate Synonym
- Garrathion Synonym
- R 1303 Synonym
- Carbofenotion Synonym
- NSC 231691 Synonym
- Phosphorodithioic acid, S-[[(4-chlorophenyl)thio]methyl] O,O-diethyl ester Synonym
- Phosphorodithioic acid, S-[[(p-chlorophenyl)thio]methyl] O,O-diethyl ester Synonym
- R 1303 (pesticide) Synonym
- ENT 23,708 Synonym
- Acarithion Synonym
- Carbophenothion Synonym
- S-[[(p-Chlorophenyl)thio]methyl] O,O-diethyl phosphorodithioate Synonym
- Oleoakarithion Synonym
- Stauffer R 1303 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 342.87 g/mol | CAS Common Chemistry |
| 342.875 g/mol | RDKit | |
| 344.744 g/mol | chempirical lib | |
| Density | 1.27 g/cm³ | CAS Common Chemistry |
| 1.271 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Carbophenothion | 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 |
| 5.4203 | RDKit | |
| 4.91 | chempirical lib | |
| Molar Refractivity | 87.30400000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| Exact Mass | 341.973857062 g/mol | RDKit |
| Boiling Point | 82 °C @ 0.01 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
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MW = 342.87 g/mol; density = 1.270 g/mL. Edit any field — others recompute live.
