141112-29-0
Product Name:
ISOXAFLUTOLE
Formula:
C15H12F3NO4S
Synonyms:
5-Cyclopropyl-4-[2-(methylsulfonyl)-4-(trifluoromethyl)benzoyl]isoxazole
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CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Off-white or light yellow solid; [Merck Index] White powder; [MSDSonline] |
|---|---|
| Color/Form | Off-white or pale yellow solid |
| Odor | Slight acetic acid-like odor /Technical/ |
| Melting Point | 138-138.5 °C |
| Solubility | In water, 6.2 mg/L at pH 5.5 and 20 °C |
| Density | 1.590 g/cu cm |
| Vapor Pressure | 0.00000001 [mmHg] |
| LogP | log Kow = 2.32 |
| Henry's Law Constant | Henry's Law constant = 1.85X10-10 atm-cu m/mol at 20 °C |
| Stability/Shelf Life | No evidence of decomposition with presence of iron, aluminum or tin powder over 30-150 °C, degrades at 40-90 °C in the presence of /iron chloride/ powder. /from table/ |
| pH | pH = 4.6 at 25 °C |
| Kovats Retention Index | 2283 |
| Other Experimental Properties | Hydroxyl radical reaction rate constant = 5.9X10-12 cu cm/molecule-sec at 25 °C /Estimated/ |
| Chemical Classes | Pesticides -> Herbicides, Other |
SAFETY INFORMATION
| Signal word | Warning |
|---|---|
| Pictogram(s) |
 Health Hazard GHS08  Environment GHS09 |
| GHS Hazard Statements |
H410:Hazardous to the aquatic environment, long-term hazard |
| Precautionary Statement Codes |
P202:Do not handle until all safety precautions have been read and understood. P273:Avoid release to the environment. P280:Wear protective gloves/protective clothing/eye protection/face protection. P391:Collect spillage. Hazardous to the aquatic environment P308+P313:IF exposed or concerned: Get medical advice/attention. P405:Store locked up. |
COMPUTED DESCRIPTORS
| Molecular Weight | 359.3 g/mol |
|---|---|
| XLogP3 | 2.4 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 4 |
| Exact Mass | 359.04391352 g/mol |
| Monoisotopic Mass | 359.04391352 g/mol |
| Topological Polar Surface Area | 85.6 Ų |
| Heavy Atom Count | 24 |
| Formal Charge | 0 |
| Complexity | 597 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Isoxaflutole is a member of the class of isoxazoles that is 1,2-oxazole substituted by a 2-(methanesulfonyl)-4-(trifluoromethyl)benzoyl group and a cyclopropyl group at positions 4 and 5, respectively. It is a 4-hydroxyphenylpyruvate dioxygenase inhibitor which is used as a herbicide for weed control in maize and sugarcane. It has a role as an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor, a proherbicide and an agrochemical. It is a member of cyclopropanes, a member of isoxazoles, an aromatic ketone, a member of (trifluoromethyl)benzenes and a sulfone.