CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | White solid; [Merck Index] Faintly beige powder; [MSDSonline] |
|---|---|
| Color/Form | Prisms from absolute alcohol |
| Taste | Bitter |
| Melting Point | 197-198 °C (decomposes) |
| Solubility | Readily sol in water /Monocrotaline hydrochloride/ |
| Vapor Pressure | 7.5X10-13 mm Hg @ 25 °C /Estimated/ |
| LogP | log Kow = -1.18 @ 25 °C /Estimated/ |
| Henry's Law Constant | Henry's Law constant = 1.3X10-12 atm-cu m/mol @ 25 °C /Estimated/ |
| Stability/Shelf Life | VOLATILITY VERY SLIGHT; STABLE FOR LONG PERIODS AT ROOM TEMP IN CLOSED CONTAINERS |
| Optical Rotation | Specific optical rotation: -54.7 deg @ 26 °C/D (concentration by volume = 5.054 g in 100 ml chloroform); max absorption (96% ethanol): 217 nm (log E= 3.32) |
| Decomposition | When heated to decomposition it emits toxic fumes of /nitrogen oxides/. |
| Dissociation Constants | pKa = 5.83 /Estimated/ |
| Collision Cross Section | 172.9 Ų [M+H]+ [CCS Type: TW, Method: calibrated with polyalanine and drug standards] |
| Other Experimental Properties | Stereoisomer of 4,5,8,10,12,13,13a,13b-octahydro-4,5-dihydroxy-3,4,5-trimethyl- 2H-(1,6)dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione |
| Chemical Classes | Biological Agents -> Plant Toxins |
SAFETY INFORMATION
| Signal word | Danger |
|---|---|
| Pictogram(s) |
 Skull and Crossbones Acute Toxicity GHS06  Health Hazard GHS08 |
| GHS Hazard Statements |
H301:Acute toxicity,oral H351:Carcinogenicity |
| Precautionary Statement Codes |
P201:Obtain special instructions before use. |
COMPUTED DESCRIPTORS
| Molecular Weight | 325.36 g/mol |
|---|---|
| XLogP3 | -0.7 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 0 |
| Exact Mass | 325.15253745 g/mol |
| Monoisotopic Mass | 325.15253745 g/mol |
| Topological Polar Surface Area | 96.3 Ų |
| Heavy Atom Count | 23 |
| Formal Charge | 0 |
| Complexity | 575 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 5 |
| 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
Monocrotaline is a pyrrolizidine alkaloid.