104206-82-8
Product Name:
Mesotrione
Formula:
C14H13NO7S
Synonyms:
2-(4-Mesyl-2-nitrobenzoyl)-1,3-cyclohexanedione
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CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Opaque solid; [Merck Index] Solid; [MSDSonline] |
|---|---|
| Color/Form | Pale yellow solid |
| Odor | Faint pleasant odor |
| Melting Point | 165 °C |
| Solubility | In water, (g/L at 20 °C): 2.2 (pH 4.8); 15 (pH 6.9); 22 (pH 9); 0.16 (unbuffered water) |
| Vapor Pressure | 0.00000004 [mmHg] |
| LogP | log Kow (at 20 °C): 0.11 (unbuffered water), 0.90 (pH 5), <-1.0 (pH 7 and pH 9) |
| Stability/Shelf Life | Stable to hydrolysis (pH 4-9). |
| Dissociation Constants | pKa = 3.12 at 20 °C; 0.6503 (associated) and 0.3404 (dissociated) |
| Collision Cross Section | 175.66 Ų [M+H]+ [CCS Type: TW] |
| Chemical Classes | Pesticides -> Herbicides, Nitroaromatic |
SAFETY INFORMATION
| Signal word | Warning |
|---|---|
| Pictogram(s) |
 Health Hazard GHS08  Environment GHS09 |
| GHS Hazard Statements |
H373:Specific target organ toxicity, repeated exposure 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. P260:Do not breathe dust/fume/gas/mist/vapours/spray. 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. |
COMPUTED DESCRIPTORS
| Molecular Weight | 339.32 g/mol |
|---|---|
| XLogP3 | 0.7 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 3 |
| Exact Mass | 339.04127293 g/mol |
| Monoisotopic Mass | 339.04127293 g/mol |
| Topological Polar Surface Area | 140 Ų |
| Heavy Atom Count | 23 |
| Formal Charge | 0 |
| Complexity | 627 |
| 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
Mesotrione is an aromatic ketone that is cyclohexa-1,3-dione in which one of the hydrogens at position 2 is substituted by a 4-(methanesulfonyl)-2-nitrobenzoyl group. It has a role as a herbicide, an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor, a xenobiotic, an environmental contaminant and a carotenoid biosynthesis inhibitor. It is a sulfone, a C-nitro compound, an aromatic ketone and a beta-triketone. It is functionally related to a benzophenone.