Basic information
- CAS
5197-95-5- Standard SMILES
CC[N+](CC)(CC)Cc1ccccc1.[Br-]- InChIKey
CHQVQXZFZHACQQ-UHFFFAOYSA-M- Molecular formula
- C13H22BrN
- Average molar mass
- 272.22 g/mol
- Monoisotopic mass
- 271.0935618
Names & identifiers
- Preferred name
- Benzyltriethylammonium bromide
- IUPAC
- benzyl(triethyl)azanium bromide
- English name
- Benzyltriethylammonium bromide
- Molecular formula
- C13H22BrN
- Molecular weight
- 272.22
Names & synonyms
Benzyltriethylammonium bromide5197-95-5EINECS 225-986-1RefChem:119010225-986-1n-benzyl-n,n-diethylethanaminium bromideBenzyl triethyl ammonium bromideBENZENEMETHANAMINIUM, N,N,N-TRIETHYL-, BROMIDEMFCD00011822benzyl(triethyl)azanium;bromideTRIETHYLBENZYLAMMONIUM BROMIDEbenzyltriethyl ammonium bromide
Show more names
BTEAB[BzE3N]BrAcetamidine Impurity18Benzyltriethylaminium·bromideBenzyltriethylazanium bromideTriethylbenzylaminium·bromideBenzyltriethylammonium bromide,99%
triethylbenzylammoniumbromidebenzyl triethylammonium bromideSCHEMBL117943triethylbenzyl ammonium bromidebenzyl-triethyl-ammonium bromidetriethyl benzyl ammonium bromideDTXSID20966295N-benzyl-triethyl-ammonium bromide
Database identifiers
- CAS
5197-95-5- PubChem CID
- 165294
- DTXSID
DTXSID20966295- EC Number
- 225-986-1
Properties
Computed structural properties
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 5
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 135
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Quaternary Amines
Physical DescriptionBeige hygroscopic powder; [Sigma-Aldrich MSDS]
Physicochemical properties
- Melting point
- 193 · 193-195 °C (dec.) (lit.)
- Density
- 1.2838 · 1.2838 (rough estimate)
- refractive index
- 1.526 · 1.5260 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- form
- Crystalline Powder
- color
- Off-white
- Water Solubility
- soluble
- Sensitive
- Hygroscopic
- BRN
- 3739113 · 3739113
- InChI
- 1S/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
- InChIKey
- CHQVQXZFZHACQQ-UHFFFAOYSA-M
- SMILES
- [Br-].CC[N+](CC)(CC)Cc1ccccc1
- CAS DataBase Reference
- 5197 · 5197-95-5(CAS DataBase Reference)
- UNSPSC Code
- 12352116 · 12352116
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/38-36/37/38
- Safety Statements
- 26 · 26-36-37/39
- RIDADR
- 2811 · UN 2811
- WGK Germany
- 3 · 3
- F
- 3 · 3-10
- HS Code
- 29239000 · 29239000
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/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 44 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazards SummaryA skin and strong eye irritant; [Sigma-Aldrich MSDS] See Benzyltriethylammonium chloride.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- F
- 3-10
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- ridadr
- UN 2811
- hs_code
- 29239000
- risk_code
- 36/38-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
DescriptionBenzyltriethylammonium bromide is a versatile quaternary ammonium salt widely utilized in various chemical and industrial applications.
UsesBenzyltriethylammonium bromide is recognized for its effectiveness as a phase transfer catalyst, facilitating the transfer of ions between immiscible phases, which enhances reaction rates in organic synthesis. Its ability to solubilize organic compounds in aqueous solutions makes it invaluable in the synthesis of pharmaceuticals, agrochemicals, and fine chemicals. Researchers often leverage its properties in the preparation of quaternary ammonium compounds, surfactants, and as a reagent in organic reactions, such as alkylation and acylation processes.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
85 records
Compound notes
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