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Dicapthon
CAS: 2463-84-5 | C8H9ClNO5PS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2463-84-5
Molecular Formula:
C8H9ClNO5PS
Molecular Mass:
297.66 g/mol
Names and Synonyms:
Dicapthon
Phosphorothioic acid, O-(2-chloro-4-nitrophenyl) O,O-dimethyl ester
OMS 214
ENT 17,035
American Cyanamid 4124
O-(2-Chloro-4-nitrophenyl) O,O-dimethyl phosphorothioate
Di-Captan
Dicapthon
O,O-Dimethyl O-2-chloro-4-nitrophenyl phosphorothioate
Experimental Insecticide 4124
Isochlorthion
p-Nitro-o-chlorophenyl dimethyl thionophosphate
BAY 14981
ENT 17035
Dicapthion
Insecticide ACC 4124
Identifiers:
SMILES:
COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1Cl
InChI:
InChI=1S/C8H9ClNO5PS/c1-13-16(17,14-2)15-8-4-3-6(10(11)12)5-7(8)9/h3-5H,1-2H3
Key Properties
Melting Point
53 °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 | 297.66 g/mol | CAS Common Chemistry |
| 297.65599999999995 g/mol | RDKit | |
| 296.962757698 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(OP(=S)(OC)OC)C(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9ClNO5PS/c1-13-16(17,14-2)15-8-4-3-6(10(11)12)5-7(8)9/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OTKXWJHPGBRXCR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 53 °C | CAS Common Chemistry |
| Name | Dicapthon | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 70.83 Ų | RDKit |
| LogP | 3.144300000000002 | RDKit |
| Molar Refractivity | 67.0374 | RDKit |
