Clethodim CAS#: 99129-21-2; ChemWhat Code: 1331910
Identification
| Product Name | Clethodim CAS#: 99129-21-2 |
| IUPAC Name | 2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one |
| Molecular Structure |  |
| CAS Registry Number | 99129-21-2 |
| EINECS Number | No data available |
| MDL Number | MFCD01632327 |
| Beilstein Registry Number | No data available |
| Synonyms | clethodim2-{(E)-1-[(E)-3-chloroallyloxyimino]propyl}-5-[2-(ethylthio)propyl]-3-hydroxy-2-cyclohexen-1-one(E,E)-2-[1-[[(3-chloro-2-propenyl)oxy]-imino]-propyl]-5-[2-(ethylthio)propyl]-3-hydroxy-2-cyclohexen-1-one |
| Molecular Formula | C17H26ClNO3S |
| Molecular Weight | 359.911 |
| InChI | InChI=1S/C17H26ClNO3S/c1-4-14(19-22-8-6-7-18)17-15(20)10-13(11-16(17)21)9-12(3)23-5-2/h6-7,12-13,20H,4-5,8-11H2,1-3H3/b7-6+,19-14 ? |
| InChI Key | SILSDTWXNBZOGF-JWGBMQLESA-N |
| Canonical SMILES | CC/C(=N\OC/C=C/Cl)/C1=C(CC(CC1=O)CC(C)SCC)O |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| US5739079 | Substituted (hetero) aryl compounds, process for their preparation, agents containing them and their use as safeners | 1998 |
| US2002/58591 | Herbicidal compositions | 2002 |
| US2002/115569 | Herbicidal composition | 2002 |
Physical Data
| Appearance | Light yellow to yellow sticky liquid |
| Solubility | No data available |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
| Solubility, g·l-1 | Saturation | Temperature (Solubility (MCS)), °C | Solvent (Solubility (MCS)) |
| 5.45 | in pure solvent | 24.84 | water |
| 5.45 | water |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Temperature (NMR Spectroscopy), °C | Frequency (NMR Spectroscopy), MHz |
| Spectrum | 1H | water-d2 | 25 | 500 |
| Chemical shifts, Spectrum | 1H | chloroform-d1 | 25 | 500 |
| Chemical shifts, Spectrum | 13C | chloroform-d1 | 25 | 125.7 |
| COSY (Correlation Spectroscopy), Spectrum | 1H, 1H | dimethylsulfoxide-d6 | 25 | 500 |
| Description (Mass Spectrometry) |
| time-of-flight mass spectra (TOFMS), electrospray ionisation (ESI), liquid chromatography mass spectrometry (LCMS), spectrum |
| tandem mass spectrometry, electrospray ionisation (ESI), liquid chromatography mass spectrometry (LCMS), high resolution mass spectrometry (HRMS), spectrum |
| liquid chromatography mass spectrometry (LCMS), electrospray ionisation (ESI), tandem mass spectrometry, spectrum |
Route of Synthesis (ROS)
| Conditions | Yield |
| In dichloromethane at 20 – 25℃; Temperature; Solvent; Large scale; | 98.1% |
| at 65℃; for 0.133333h; Temperature; | 95% |
Safety and Hazards
| Pictogram(s) |  |
| Signal | Warning |
| GHS Hazard Statements | H302 (82.2%): Harmful if swallowed [Warning Acute toxicity, oral] H317 (81.7%): May cause an allergic skin reaction [Warning Sensitization, Skin] H412 (98.2%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard] Information may vary between notifications depending on impurities, additives, and other factors. |
| Precautionary Statement Codes | P261, P264, P270, P272, P273, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
| Transportation | NONH for all modes of transport |
| Under the room temperature and away from light | |
| HS Code | No data available |
| Storage | Under the room temperature and away from light |
| Shelf Life | 2 years |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 359.917 |
| logP | 4.314 |
| HBA | 2 |
| HBD | 1 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 84.19 |
| Rotatable Bond (RotB) | 9 |
| Matching Veber Rules | 2 |
| Use Pattern |
| Clethodim can be used as a post-emergence herbicide, a stem and leaf treatment agent with high selectivity and systemic conduction. |
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