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. |
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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 |
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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 |
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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.