CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Colorless to white solid; [Hawley] |
|---|---|
| Color/Form | Colorless to white crystals or white powder |
| Boiling Point | BP: 187 °C at 0.1 mm Hg |
| Melting Point | 98 °C |
| Solubility | 1800 mg/L (at 22 °C) |
| Vapor Pressure | 0.00000019 [mmHg] |
| LogP | 2.3 |
| LogS | -2.23 |
| Stability/Shelf Life | Stable under recommended storage conditions. |
| Optical Rotation | Specific optical rotation: -16.3 at 20 °C (chloroform, concentration = 4%); -35 deg at 18 °C/D (50% alcohol, concentration = 1%) |
| Decomposition | When heated to decomposition it emits highly toxic fumes. |
| pH | Aqueous solutions are alkaline to litmus |
| Refractive Index | Index of refraction: 1.5022 at 98 °C |
| Dissociation Constants | 8.7 |
| Collision Cross Section | 169.8 Ų [M+H]+ [CCS Type: TW, Method: Major Mix IMS/Tof Calibration Kit (Waters)] |
| Other Experimental Properties | Volatile, especially above 90 °C, but sublimate is not crystalline. |
| 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 |
H336:Specific target organ toxicity,single exposure; Narcotic effects |
| Precautionary Statement Codes |
P202:Do not handle until all safety precautions have been read and understood. P260:Do not breathe dust/fume/gas/mist/vapours/spray. P264:Wash hands thoroughly after handling. P264:Wash skin thouroughly after handling. P270:Do not eat, drink or smoke when using this product. P271:Use only outdoors or in a well-ventilated area. |
COMPUTED DESCRIPTORS
| Molecular Weight | 303.35 g/mol |
|---|---|
| XLogP3 | 2.3 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 5 |
| Exact Mass | 303.14705815 g/mol |
| Monoisotopic Mass | 303.14705815 g/mol |
| Topological Polar Surface Area | 55.8 Ų |
| Heavy Atom Count | 22 |
| Formal Charge | 0 |
| Complexity | 432 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 4 |
| 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
Cocaine is a tropane alkaloid obtained from leaves of the South American shrub Erythroxylon coca. It has a role as a local anaesthetic, a central nervous system stimulant, a sodium channel blocker, an adrenergic uptake inhibitor, a dopamine uptake inhibitor, a serotonin uptake inhibitor, a sympathomimetic agent, a vasoconstrictor agent, a xenobiotic, an environmental contaminant, a plant metabolite and a mouse metabolite. It is a methyl ester, a benzoate ester, a tertiary amino compound and a tropane alkaloid. It is a conjugate base of a cocaine(1+).