O-Allyl-N-(9-anthracenylmethyl)cinchonidinium bromide

HCID 10886583CAS 200132-54-3

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Grundinformationen

Standard-SMILES: C=CCO[C@H](c1ccnc2ccccc12)[C@@H]1C[C@@H]2CC[N+]1(Cc1c3ccccc3cc3ccccc13)C[C@@H]2C=C.[Br-]
InChIKey: QOWNPAUSLGATNL-JNKXQCINSA-M
Summenformel: C37H37BrN2O
Durchschnittliche Molmasse: 605,6 g/mol
Monoisotopische Masse: 604,20893

Namen und Bezeichner

Bevorzugter Name: O-Allyl-N-(9-anthracenylmethyl)cinchonidinium bromide
IUPAC: 4-[(R)-[(2S,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline bromide
Englischer Name: O-Allyl-N-(9-anthracenylmethyl)cinchonidinium bromide
Summenformel: C37H37BrN2O
Molmasse: 605.61

Namen und Synonyme

O-Allyl-N-(9-anthracenylmethyl)cinchonidinium bromideRefChem:855189606-421-1200132-54-3MFCD01632446O-Allyl-N-[(9-anthracenyl)methyl]cinchonidium bromideo-allyl-n-(9-anthracenylmethyl)-cinchonidinium bromideC37H37BrN2OSCHEMBL2000663SCHEMBL29542732QOWNPAUSLGATNL-JNKXQCINSA-M(-)-O-(9)-Allyl-N-(9-anthracenylmethyl) cinchonidiniumbromide

Weitere Namen anzeigen

(1S,2S,4S,5R)-2-((R)-(allyloxy)(quinolin-4-yl)methyl)-1-(anthracen-9-ylmethyl)-5-vinylquinuclidin-1-ium bromideA16450O-Allyl-1-(anthracen-9-ylmethyl)cinchonidinium bromideO-Allyl-N-(9-anthracenylmethyl)cinchonidinium bromide 90%(-)-O-(9)-ALLYL-N-(9-ANTHRACENYLMETHYL) CINCHONIDINIUM BROMIDEO-Allyl-N-(9-anthracenylmethyl)cinchonidinium bromide (PTC catalys)

CS-M3023AKOS037643930AS-40817SY0460580-Allyl-N-(9-anthracenylmethyl)cinchonidinium bromideo-allyl-n-(9-anthracenylmethyl) cinchonidinium bromideO-Allyl-N-(9-anthracenylmethyl)cinchonidinium bromide, 90%(2s,4s,5r)-2-((r)-allyloxy(quinolin-4-yl)methyl)-1-(anthracen-9-ylmethyl)-5-vinyl-1-azoniabicyclo[2.2.2]octane bromide

Datenbank-Bezeichner

CAS: 200132-54-3
PubChem CID: 10886583
EC Number: 606-421-1

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 22,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 8
Schwere Atome: 41
Formalladung: 0
Komplexität: 865

Physikochemische Eigenschaften

Schmelzpunkt: 170 °C · 170 °C (dec.)(lit.)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
InChIKey: QOWNPAUSLGATNL-JNKXQCINSA-M
SMILES: [Br-].[H][C@@]12CC[N+](C[C@@H]1C=C)(Cc3c4ccccc4cc5ccccc35)[C@@]([H])(C2)[C@H](OCC=C)c6ccnc7ccccc67

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

Sicherheitsdaten

wgk: 3
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

VerwendenO-Allyl-N-(9-anthracenylmethyl)cinchonidinium bromide can catalyze the asymmetric alkylation of tert-butyl glycinate-benzophenone Schiff base with different arylmethyl bromides in a micellar medium.