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6581-06-2

6581-06-2 structural image
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.