CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Yellowish-white solid; [HSDB] |
|---|---|
| Color/Form | White, slightly yellowish powder |
| Melting Point | 233-236 °C |
| Solubility | Solubility in ethanol 0.7, methanol 0.47, hexane 0.2, chloroform 40.8, dimethylformamide 332.7, acetone 4.3 (g/l at 25 °C) |
| Density | 1.3614 g/cu cm @ 25 °C |
| Vapor Pressure | 0.00000055 [mmHg] |
| LogP | log Kow = 5.17 |
| Other Experimental Properties | Ratios of the racemates (1RS,3RS) to (1RS,3SR) lie in the range 0-15 to 85-100. |
| Chemical Classes | Pesticides -> Rodenticides, Anticoagulant |
COMPUTED DESCRIPTORS
| Molecular Weight | 539.5 g/mol |
|---|---|
| XLogP3 | 8.3 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Exact Mass | 538.06021 g/mol |
| Monoisotopic Mass | 538.06021 g/mol |
| Topological Polar Surface Area | 62.6 Ų |
| Heavy Atom Count | 35 |
| Formal Charge | 0 |
| Complexity | 794 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Difethialone is a member of benzenes, a member of naphthalenes and a ring assembly.