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Tolclofos-Methyl
CAS: 57018-04-9 | C9H11Cl2O3PS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
57018-04-9
Molecular Formula:
C9H11Cl2O3PS
Molecular Mass:
301.13 g/mol
Names and Synonyms:
Tolclofos-Methyl
Phosphorothioic acid, O-(2,6-dichloro-4-methylphenyl) O,O-dimethyl ester
O,O-Dimethyl O-(2,6-dichloro-4-methylphenyl) phosphorothioate
Rizolex
Tolclofos-methyl
Rhizolex T 50
Rhizolex
Tolclophos-methyl
O-(2,6-Dichloro-4-methylphenyl) O,O-dimethyl phosphorothioate
Identifiers:
SMILES:
COP(=S)(OC)Oc1c(Cl)cc(C)cc1Cl
InChI:
InChI=1S/C9H11Cl2O3PS/c1-6-4-7(10)9(8(11)5-6)14-15(16,12-2)13-3/h4-5H,1-3H3
Key Properties
Melting Point
79 °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 | 301.13 g/mol | CAS Common Chemistry |
| 301.131 g/mol | RDKit | |
| 299.95435720200004 g/mol | RDKit | |
| Canonical SMILES | S=P(OC1=C(Cl)C=C(C=C1Cl)C)(OC)OC | CAS Common Chemistry |
| InChI | InChI=1S/C9H11Cl2O3PS/c1-6-4-7(10)9(8(11)5-6)14-15(16,12-2)13-3/h4-5H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OBZIQQJJIKNWNO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 79 °C | CAS Common Chemistry |
| Name | Tolclofos-methyl | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 27.69 Ų | RDKit |
| LogP | 4.197920000000002 | RDKit |
| Molar Refractivity | 70.13000000000002 | RDKit |
