CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Solid; [HSDB] White powder; [MSDSonline] |
|---|---|
| Color/Form | CRYSTALIZES FROM DIETHYL ETHER AS ROSETTES OF NEEDLES; FROM BENZENE & ETHYL ACETATE AS LONG LATHES; HEXAGONAL PLATES FROM AMYL ACETATE |
| Melting Point | 168-170 °C (dec.) |
| Solubility | PARTIALLY SOL IN WATER, FAIRLY SOL IN ALC & ESTERS & VERY SOL IN ACETONE /RUBRATOXINS/ |
| Stability/Shelf Life | STABLE AT ROOM TEMP /RUBRATOXINS/ |
| Optical Rotation | SPECIFIC OPTICAL ROTATION: +6.25 DEG @ 28 °C/D; MAX ABSORPTION (ACETONITRILE): 250 NM (E= 10,300) |
| Decomposition | When heated to decomposition it emits acrid smoke and irritating fumes. |
| Dissociation Constants | PKA= 4.69 |
| Other Experimental Properties | Very soluble in acetone, moderately soluble in alcohol and esters and only sparingly soluble in water; completely insoluble in non-polar solvents /Rubratoxins/ |
| Chemical Classes | Biological Agents -> Mycotoxins |
COMPUTED DESCRIPTORS
| Molecular Weight | 518.5 g/mol |
|---|---|
| XLogP3 | 2 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 11 |
| Rotatable Bond Count | 8 |
| Exact Mass | 518.17881177 g/mol |
| Monoisotopic Mass | 518.17881177 g/mol |
| Topological Polar Surface Area | 174 Ų |
| Heavy Atom Count | 37 |
| Formal Charge | 0 |
| Complexity | 1100 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 6 |
| 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
Rubratoxin B is a carbonyl compound.