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Dichlofenthion
CAS: 97-17-6 | C10H13Cl2O3PS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
97-17-6
Molecular Formula:
C10H13Cl2O3PS
Molecular Mass:
315.16 g/mol
Names and Synonyms:
Dichlofenthion
Phosphorothioic acid, O-(2,4-dichlorophenyl) O,O-diethyl ester
VC 13
ENT 17470
Dichlofenthion
O,O-Diethyl O-(2,4-dichlorophenyl) phosphorothioate
ECP
Nemacide
VC 13 Nemacide
O-(2,4-Dichlorophenyl) O,O-diethyl phosphorothioate
VC 1-13
Hexanema
ECP (pesticide)
VC 13 (pesticide)
NSC 52964
Identifiers:
SMILES:
CCOP(=S)(OCC)Oc1ccc(Cl)cc1Cl
InChI:
InChI=1S/C10H13Cl2O3PS/c1-3-13-16(17,14-4-2)15-10-6-5-8(11)7-9(10)12/h5-7H,3-4H2,1-2H3
Key Properties
Boiling Point
164-169 °C @ Press: 0.1 Torr
CAS Common Chemistry
Density
1.30 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 | 315.16 g/mol | CAS Common Chemistry |
| 315.158 g/mol | RDKit | |
| 313.970007266 g/mol | RDKit | |
| Density | 1.30 g/cm³ | CAS Common Chemistry |
| 1.300 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dichlofenthion | CAS Common Chemistry |
| Boiling Point | 164-169 °C @ Press: 0.1 Torr | CAS Common Chemistry |
| Canonical SMILES | S=P(OC1=CC=C(Cl)C=C1Cl)(OCC)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H13Cl2O3PS/c1-3-13-16(17,14-4-2)15-10-6-5-8(11)7-9(10)12/h5-7H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WGOWCPGHOCIHBW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dichlofenthion | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 27.69 Ų | RDKit |
| LogP | 4.669700000000003 | RDKit |
| Molar Refractivity | 74.62700000000002 | RDKit |
