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Molecule
Tolclofos-Methyl
CAS: 57018-04-9 · C9H11Cl2O3PS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 57018-04-9
- Molecular Formula
- C9H11Cl2O3PS
- Molecular Mass
- 301.13 g/mol
Identifiers
CAS Registry Number
57018-04-9
SMILES
COP(=S)(OC)Oc1c(Cl)cc(C)cc1Cl
InChI Key
OBZIQQJJIKNWNO-UHFFFAOYSA-N
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
Names and Synonyms
- Tolclofos-Methyl Synonym
- Phosphorothioic acid, O-(2,6-dichloro-4-methylphenyl) O,O-dimethyl ester Synonym
- O,O-Dimethyl O-(2,6-dichloro-4-methylphenyl) phosphorothioate Synonym
- Rizolex Synonym
- Tolclofos-methyl Synonym
- Rhizolex T 50 Synonym
- Rhizolex Synonym
- Tolclophos-methyl Synonym
- O-(2,6-Dichloro-4-methylphenyl) O,O-dimethyl phosphorothioate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 301.13 g/mol | CAS Common Chemistry |
| 301.131 g/mol | RDKit | |
| 301.118 g/mol | chempirical lib | |
| 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 |
| 4.1979 | RDKit | |
| Molar Refractivity | 70.13000000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 299.95435720200004 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 |
|---|
200 ppm
180
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120
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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.
External Resources
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MW = 301.13 g/mol. Edit any field — others recompute live.
