FLUMIOXAZIN CAS#: 103361-09-7; ChemWhat Code: 34492
Identification
| Product Name | FLUMIOXAZIN |
| IUPAC Name | 2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione |
| Molecular Structure |  |
| CAS Registry Number | 103361-09-7 |
| EINECS Number | No data available |
| MDL Number | MFCD01754256 |
| Beilstein Registry Number | No data available |
| Synonyms | flumioxazinN-(7-fluoro-3,4-dihydro-3-oxo-4-prop-2-ynyl-2H-1,4-benzoxazin-6-yl)cyclohex-1-ene-1,2-dicarboxamide7-fluoro-6-(3,4,5,6-tetrahydrophthalimido)-4-(2-propynyl)-2H-1,4-benzoxazin-3(4H)-one2-[7-fluoro-3,4-dihydro-3-oxo-4-(2-propynyl)-2H-1,4-benzoxazin-6-yl]-4,5,6,7-tetrahydro-1H-isoindole-1,3(2H)-dioneS-534822-[7-fluoro-3,4-dihydro-3-oxo-4-(2-propynyl)-2H-1,4-benzoxazine-6-yl]-4,5,6,7-tetrahydro-1H-isoindole-1,3(2H)-dione |
| Molecular Formula | C19H15FN2O4 |
| Molecular Weight | 354.33 |
| InChI | InChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2 |
| InChI Key | FOUWCSDKDDHKQP-UHFFFAOYSA-N |
| Canonical SMILES | C#CCN1c2cc(c(cc2OCC1=O)F)N3C(=O)C4=C(C3=O)CCCC4 |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| WO2014/122674 | PROCESS FOR PREPARATION OF DERIVATIVES OF TETRAHYDROPHTHALIMIDE | 2014 |
| EP1464221 | HERBICIDAL COMPOSITION AND METHOD OF USING THE SAME | 2004 |
Physical Data
| Appearance | Off-white to light brown powder |
| Solubility | No data available |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
| Melting Point, °C | Solvent (Melting Point) |
| 196 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts, Spectrum | 1H | chloroform-d1 | 500 |
| Chemical shifts | 1H | chloroform-d1 | |
| Chemical shifts | 13C | CDCl3 | 67.5 |
| Description (Mass Spectrometry) |
| 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 |
| With piperidine; acetic acid for 6h; Reagent/catalyst; Reflux; | 97.2% |
| With acetic acid at 80℃; for 4h; | 90% |
| In acetic acid at 70 – 120℃; Large scale; | 82.2% |
Safety and Hazards
| Pictogram(s) |   |
| Signal | Danger |
| GHS Hazard Statements | H360D: May damage the unborn child [Danger Reproductive toxicity] H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410: Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard] Information may vary between notifications depending on impurities, additives, and other factors. |
| Precautionary Statement Codes | P203, P273, P280, P318, P391, P405, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
| Transportation | 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 15/g |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 354.338 |
| logP | 1.184 |
| HBA | 5 |
| HBD | 0 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 66.92 |
| Rotatable Bond (RotB) | 2 |
| Matching Veber Rules | 2 |
| Use Pattern |
| FLUMIOXAZIN CAS#: 103361-09-7 Agricultural use |
| weeding in farmland or non-arable land in combination with glufosinate ammonium |
| part of composition for controlling herbicide resistant weeds |
| reducing the population Spermacoce verticillate weeds |
| composition for controlling Spermacoce verticillate weeds resistant to 5-enolpyruvylshikimate-3- phosphate synthase inhibiting herbicides |
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Approved Manufacturers | |
| Warshel Chemical Ltd | http://www.warshel.com/ |
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