18181-80-1
Product Name:
Bromopropylate
Formula:
C17H16Br2O3
Synonyms:
Isopropyl 4,4′-dibromobenzilate;Phenisobromolate
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CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Solid; [Merck Index] White solid; [HSDB] Colorless solid; [MSDSonline] |
|---|---|
| Color/Form | White crystalline solid |
| Melting Point | 77 °C |
| Solubility | Solubility in acetone 850, dichloromethane 970, dioxane 870, benzene 750, methanol 280, xylene 730, isopropanol 90 (all in g/kg, 20 °C) |
| Density | 1.49 g/cu cm at 20 °C |
| Vapor Pressure | 0.00000005 [mmHg] |
| LogP | log Kow = 5.40 |
| Henry's Law Constant | Henry's Law constant = 4.6X10-7 atm cu m/mol at 25 °C /Estimated/ |
| Stability/Shelf Life | Stable in neutral media , but less stable under alkaline or acidic conditions. |
| Decomposition | When heated to decomposition it emitstoxic fumes of/ hydrogen bromide/. |
| Collision Cross Section | 176.6 Ų [M+H]+ |
| Kovats Retention Index | 2451.2 2435.8 2412.5 |
| Other Experimental Properties | Hydroxyl radical reaction rate constant = 6.5X10-12 cu cm/molc sec at 25 °C /Estimated/ |
| Chemical Classes | Pesticides -> Other Insecticides |
SAFETY INFORMATION
| Signal word | Warning |
|---|---|
| Pictogram(s) |
 Environment GHS09 |
| GHS Hazard Statements |
H410:Hazardous to the aquatic environment, long-term hazard |
| Precautionary Statement Codes |
P273:Avoid release to the environment. P391:Collect spillage. Hazardous to the aquatic environment P501:Dispose of contents/container to..… |
COMPUTED DESCRIPTORS
| Molecular Weight | 428.1 g/mol |
|---|---|
| XLogP3 | 4.8 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 5 |
| Exact Mass | 427.94457 g/mol |
| Monoisotopic Mass | 425.94662 g/mol |
| Topological Polar Surface Area | 46.5 Ų |
| Heavy Atom Count | 22 |
| Formal Charge | 0 |
| Complexity | 348 |
| 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 |