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Molecule
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
Identifiers
CAS Registry Number
2463-84-5
SMILES
COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1Cl
InChI Key
OTKXWJHPGBRXCR-UHFFFAOYSA-N
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
Names and Synonyms
- Dicapthon Synonym
- Phosphorothioic acid, O-(2-chloro-4-nitrophenyl) O,O-dimethyl ester Synonym
- OMS 214 Synonym
- ENT 17,035 Synonym
- American Cyanamid 4124 Synonym
- O-(2-Chloro-4-nitrophenyl) O,O-dimethyl phosphorothioate Synonym
- Di-Captan Synonym
- Dicapthon Synonym
- O,O-Dimethyl O-2-chloro-4-nitrophenyl phosphorothioate Synonym
- Experimental Insecticide 4124 Synonym
- Isochlorthion Synonym
- p-Nitro-o-chlorophenyl dimethyl thionophosphate Synonym
- BAY 14981 Synonym
- ENT 17035 Synonym
- Dicapthion Synonym
- Insecticide ACC 4124 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 297.66 g/mol | CAS Common Chemistry |
| 297.65599999999995 g/mol | RDKit | |
| 297.656 g/mol | RDKit | |
| 297.646 g/mol | chempirical lib | |
| 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 |
| 3.1443 | RDKit | |
| Molar Refractivity | 67.0374 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 296.962757698 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 297.66 g/mol. Edit any field — others recompute live.
