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CAS No.: | 111865-47-5 |
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Name: | Benzyltrimethylammonium tribromide |
Molecular Structure: | |
Formula: | C10H16Br3N |
Molecular Weight: | 389.97 |
Synonyms: | Benzenemethanaminium,N,N,N-trimethyl-, (tribromide) (9CI);Bromide (Br31-),N,N,N-trimethylbenzenemethanaminium (9CI);BTMABr3;Benzyltrimethylammoniumtribromide; |
Melting Point: | 99-101 °C(lit.) |
Appearance: | Yellow to orange crystalline powder |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36 |
Transport Information: | UN 1759 |
PSA: | 0.00000 |
LogP: | 0.58800 |
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The Benzyltrimethylammonium tribromide, with the CAS registry number 111865-47-5, is also called Benzyltrimethylammonium bromide dibromide. It is a kind of yellow to orange crystalline powder, and belongs to the following product categories: Amines and Anilines; Ammonium Polyhalides, etc. (Quaternary); Bromination; Halogenation; Quaternary Ammonium Compounds; Synthetic Organic Chemistry. And the molecular formula of the chemical is C10H16Br3N.
The characteristics of Benzyltrimethylammonium tribromide are as followings: (1)ACD/LogP: -1.87; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2; (4)ACD/LogD (pH 7.4): -2; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2; (8)ACD/KOC (pH 7.4): 2; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 0 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, 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[Br-]Br.c1ccccc1C[N+](C)(C)C
(2)InChI: InChI=1/C10H16N.Br3/c1-11(2,3)9-10-7-5-4-6-8-10;1-3-2/h4-8H,9H2,1-3H3;/q+1;-1
(3)InChIKey: OQESKQAHRXOSMS-UHFFFAOYAQ