Benzyltributylammonium bromide supplier

Name
Benzyltributylammonium bromide
EINECS 246-819-9
CAS No. 25316-59-0
Article Data3
CAS DataBase
Density 1.1791 (rough estimate)
Solubility Soluble in water.
Melting Point 169-171 °C
Formula C₁₉H₃₄N^.Br
Boiling Point
Molecular Weight 356.39
Flash Point
Transport Information
Appearance white to light yellow crystal powder
Safety 26-37/39
Risk Codes 36/37/38
Molecular Structure
Hazard Symbols Xi
Synonyms Ammonium,benzyltributyl-, bromide (8CI);Benzenemethanaminium, N,N,N-tributyl-, bromide(9CI);Benzyltri-n-butylammonium bromide;Tributylbenzylammonium bromide;
PSA 0.00000
LogP 2.40770

Benzyltributylammonium bromide Specification

The Benzyltributylammonium bromide, with the CAS registry number 25316-59-0 and EINECS registry number 246-819-9, has the systematic name of N-benzyl-N,N-dibutylbutan-1-aminium bromide. It is a kind of white to light yellow crystal powder, and belongs to the following product categories: Pharmaceutical Intermediates; Ammonium Bromides (Quaternary); Quaternary Ammonium Compounds. And the molecular formula of the chemical is C₁₉H₃₄N^.Br.

The characteristics of Benzyltributylammonium bromide are as followings: (1)ACD/LogP: -0.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.99; (4)ACD/LogD (pH 7.4): -0.99; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 6.89; (8)ACD/KOC (pH 7.4): 6.89; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 0 Å².

Uses of Benzyltributylammonium bromide: It can react with N-vinyl-phthalimide to produce N-trans-cinnamyl-phthalimide. This reaction will need reagent Pd(OAc)₂, and the menstruum dimethylformamide. The reaction time is 15 hours with temperature of 130°C, and the yield is about 48%.

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 gloves and eye/face protection, 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-].c1ccccc1C[N+](CCCC)(CCCC)CCCC
(2)InChI: InChI=1/C19H34N.BrH/c1-4-7-15-20(16-8-5-2,17-9-6-3)18-19-13-11-10-12-14-19;/h10-14H,4-9,15-18H2,1-3H3;1H/q+1;/p-1
(3)InChIKey: UDYGXWPMSJPFDG-REWHXWOFAU

Product Name

Benzyltributylammonium bromide

Benzyltributylammonium bromide Specification

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