CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | White or light tan solid; [HSDB] |
|---|---|
| Color/Form | White crystalline solid |
| Odor | Mild aromatic odor |
| Melting Point | 176-179 °C |
| Solubility | Slight solubility in organic solvents (methanol, ethyl acetate, dichloromethane, acetonitrile) |
| Vapor Pressure | 4.13X10-9 mm Hg at 25 °C |
| LogP | log Kow = 3.94 at 25 °C |
| Henry's Law Constant | Henry's Law constant = 1.27X10-9 atm-cu m/mol at 25 °C (calc) |
| Stability/Shelf Life | Stable to hydrolysis at pH 5-9. Susceptible to photodegradation in aqueous solution. |
| Collision Cross Section | 184.93 Ų [M+H]+ [CCS Type: TW] |
| Kovats Retention Index | 2548.9 |
| Chemical Classes | Pesticides -> Herbicides, Other |
SAFETY INFORMATION
| GHS Hazard Statements |
H413:Hazardous to the aquatic environment, long-term hazard |
| Precautionary Statement Codes |
P273:Avoid release to the environment. P501:Dispose of contents/container to..… |
COMPUTED DESCRIPTORS
| Molecular Weight | 332.4 g/mol |
|---|---|
| XLogP3 | 3.9 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 7 |
| Exact Mass | 332.17360725 g/mol |
| Monoisotopic Mass | 332.17360725 g/mol |
| Topological Polar Surface Area | 73.6 Ų |
| Heavy Atom Count | 24 |
| Formal Charge | 0 |
| Complexity | 402 |
| 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
Isoxaben is a benzamide obtained by formal condensation of the carboxy group of 2,6-dimethoxybenzoic acid and the amino group of 3-(3-methylpentan-3-yl)-1,2-oxazol-5-amine. It has a role as a herbicide and a cellulose synthesis inhibitor. It is a member of isoxazoles and a member of benzamides.