CAS No.5197-95-5,Benzyltriethylammonium bromide Suppliers

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Basic Information

Molecular Structure:
CAS No.:	5197-95-5
Name:	Benzyltriethylammonium bromide
Article Data:	8

Formula:	C₁₃H₂₂N^.Br
Molecular Weight:	272.228
Synonyms:	Ammonium,benzyltriethyl-, bromide (8CI);Benzenemethanaminium, N,N,N-triethyl-, bromide(9CI);Benzyltriethylammonium bromide (6CI,7CI);Triethylbenzylammonium bromide;N-Benzyl-N,N,N-triethylammonium bromide;
EINECS:	225-986-1
Density:	1.2838 (rough estimate)
Melting Point:	193-195 °C (dec.)(lit.)
Solubility:	soluble in water
Appearance:	white to light yellow crystal powder
Hazard Symbols:	Xi
Risk Codes:	36/38-36/37/38
Safety:	26-36-37/39
Transport Information:	UN 2811

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Specification

The IUPAC name of Benzyltriethylammonium bromide is benzyl(triethyl)azanium bromide. With the CAS registry number 5197-95-5, it is also named as N-Benzyl-N,N,N-triethylammonium bromide. The product's categories are Pharmaceutical Intermediates; Ammonium Bromides (Quaternary); Quaternary Ammonium Compounds; Ammonium Salts; Greener Alternatives: Catalysis; Phase Transfer Catalysts. Besides, it is white to light yellow crystal powder, which should be stored in sealed, dark, cool and dry place. In addition, its molecular formula is C₁₃H₂₂N^.Br and molecular weight is 272.23.

The other characteristics of this product can be summarized as: (1)ACD/LogP: -2.08; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.08; (4)ACD/LogD (pH 7.4): -2.08; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.76; (8)ACD/KOC (pH 7.4): 1.76; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Rotatable Bond Count: 5; (13)Exact Mass: 271.093562; (14)MonoIsotopic Mass: 271.093562; (15)Topological Polar Surface Area: 0; (16)Heavy Atom Count: 15; (17)Complexity: 135; (18)Melting Point: 193-195 °C; (19)EINECS: 225-986-1.

Uses of Benzyltriethylammonium bromide: this chemical is mainly used as phase transfer catalyst. It also can be used as ion pair reagent. Similarly, it can react with Carbon monoxide to get Phenylacetic acid.

This reaction needs 5 N NaOH and Co₂(CO)₈at temperature of 65 °C by irradiation. The yield is 85 %.

When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
(1)SMILES: [Br-].c1ccccc1C[N+](CC)(CC)CC
(2)InChI: InChI=1/C13H22N.BrH/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;/h7-11H,4-6,12H2,1-3H3;1H/q+1;/p-1
(3)InChIKey: CHQVQXZFZHACQQ-REWHXWOFAG