6581-06-2
Product Name:
3-Quinuclidinyl benzilate
Formula:
C21H23NO3
Synonyms:
(±)-QNB;(±)-Quinuclidinyl α-hydroxydiphenylacetate
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CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | 3-quinuclidinyl benzilate is a colorless liquid, odorless to fruity. |
|---|---|
| Color/Form | Crystalline solid |
| Odor | Slight benzene smell |
| Melting Point | 164 °C |
| Solubility | Stable in most solvents ... soluble in propylene glycol, DMSO, and other solvents. |
| Density | Decomposition point begins at 170 °C. Complete in 2 hours at 200 °C. Rate of hydrolysis: 25 °C at pH 7.0, about 4 weeks; at pH 9, 16 days, 16 hours; at pH 13, 1.8 minutes. Solid bulk density: 0.51 g/cu cm |
| Vapor Density | 11.6 (Air = 1) |
| Decomposition | Hazardous Decomposition: Pyrolysis occurs at 170 °C after prolonged periods yielding CO, CO2 , benzophenone and benzhydrol; appreciable hydrolysis in 2 acidic or basic solutions occurs yielding 3-quinuclidinol and benzilic acid; BZ is oxidized by hypochlorite at a pH of 1-13. |
| Heat of Vaporization | Between 170-194 °C 62.9 calories per gram |
| Polymerization | Hazardous Polymerization: Will not occur. |
| Dissociation Constants | pKa1 = 8.15 (tertiary amine); pKa2 = 12.54 (hydroxy) |
| Kovats Retention Index | 2628 |
| Chemical Classes | Toxic Gases & Vapors -> Chemical Weapons |
SAFETY INFORMATION
| Signal word | Danger |
|---|---|
| Pictogram(s) |
 Skull and Crossbones Acute Toxicity GHS06 |
| GHS Hazard Statements |
H300:Acute toxicity,oral |
| Precautionary Statement Codes |
P264:Wash hands thoroughly after handling. P264:Wash skin thouroughly after handling. P301+P310:IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician. |
COMPUTED DESCRIPTORS
| Molecular Weight | 337.4 g/mol |
|---|---|
| XLogP3 | 3.3 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 5 |
| Exact Mass | 337.16779360 g/mol |
| Monoisotopic Mass | 337.16779360 g/mol |
| Topological Polar Surface Area | 49.8 Ų |
| Heavy Atom Count | 25 |
| Formal Charge | 0 |
| Complexity | 442 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
3-quinuclidinyl benzilate is a colorless liquid, odorless to fruity.