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95088-20-3

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Basic Information
CAS No.: 95088-20-3
Name: N-(4-Trifloromethybenzyl)cinchoninum bromide
Article Data: 3
Molecular Structure:
Molecular Structure of 95088-20-3 (N-(4-Trifloromethybenzyl)cinchoninum bromide)
Formula: C27H28BrF3N2O
Molecular Weight: 533.42
Synonyms: N-(4-Trifluoromethylbenzyl)cinchoniniumbromide;(9S)-1-[4-(trifluoromethyl)benzyl]cinchonan-1-ium-9-ol bromide;(3α,9S)-9-Hydroxy-1-[4-(trifluoromethyl)benzyl]cinchonan-1-ium bromide;
Melting Point: 245 °C (dec.)(lit.)
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 22-24/25-26-36
PSA: 33.12000
LogP: 2.86120
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Specification

The N-(4-Trifloromethybenzyl)cinchoninum bromide, with the CAS registry number 95088-20-3, has the systematic name of (9S)-1-[4-(trifluoromethyl)benzyl]cinchonan-1-ium-9-ol bromide. It belongs to the following product categories: Phase Transfer Reaction; Asymmetric Synthesis; Chiral Catalysts, Ligands, and Reagents. And the molecular formula of the chemical is C27H28BrF3N2O.

The characteristics of N-(4-Trifloromethybenzyl)cinchoninum bromide are as followings: (1)#H bond acceptors: 3; (2)#H bond donors: 1; (3)#Freely Rotating Bonds: 6; (4)Polar Surface Area: 33.12 Å2.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing to avoid contacting skin and eyes, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [Br-].FC(F)(F)c1ccc(cc1)C[N@+]54CC[C@@H](C[C@@H]4[C@@H](O)c2ccnc3ccccc23)C(C=C)C5
(2)InChI: InChI=1/C27H28F3N2O.BrH/c1-2-19-17-32(16-18-7-9-21(10-8-18)27(28,29)30)14-12-20(19)15-25(32)26(33)23-11-13-31-24-6-4-3-5-22(23)24;/h2-11,13,19-20,25-26,33H,1,12,14-17H2;1H/q+1;/p-1/t19?,20-,25+,26-,32+;/m0./s1
(3)InChIKey: LOCWWLLFHKDFLF-GCZHNSSGBW