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Benzyltriethylammonium Bromide
CAS: 5197-95-5 | C13H22BrN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5197-95-5
Molecular Formula:
C13H22BrN
Molecular Mass:
272.23 g/mol
Names and Synonyms:
Benzyltriethylammonium Bromide
Benzenemethanaminium, N,N,N-triethyl-, bromide (1:1)
Ammonium, benzyltriethyl-, bromide
Benzenemethanaminium, N,N,N-triethyl-, bromide
Benzyltriethylammonium bromide
Triethylbenzylammonium bromide
Identifiers:
SMILES:
CC[N+](CC)(CC)Cc1ccccc1.[Br-]
InChI:
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
Key Properties
Melting Point
195 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 272.23 g/mol | CAS Common Chemistry |
| 271.093561804 g/mol | RDKit | |
| Canonical SMILES | [Br-].C=1C=CC(=CC1)C[N+](CC)(CC)CC | CAS Common Chemistry |
| InChI | 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 | CAS Common Chemistry |
| InChI Key | InChIKey=CHQVQXZFZHACQQ-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 195 °C (decomp) | CAS Common Chemistry |
| Name | Benzyltriethylammonium bromide | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 0.0671000000000006 | RDKit |
| Molar Refractivity | 62.02940000000005 | RDKit |
