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Benzyltriethylammonium Chloride
CAS: 56-37-1 | C13H22ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
56-37-1
Molecular Formula:
C13H22ClN
Molecular Mass:
227.78 g/mol
Names and Synonyms:
Benzyltriethylammonium Chloride
Benzenemethanaminium, N,N,N-triethyl-, chloride (1:1)
Ammonium, benzyltriethyl-, chloride
Benzenemethanaminium, N,N,N-triethyl-, chloride
Benzyltriethylammonium chloride
Triethylbenzylammonium chloride
TEBAC
TEBA
N,N,N-Triethyl-N-benzylammonium chloride
BAC-TE
P 964
N-Benzyl-N,N-diethylethanaminium chloride
QBA 222
Identifiers:
SMILES:
CC[N+](CC)(CC)Cc1ccccc1.[Cl-]
InChI:
InChI=1S/C13H22N.ClH/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
120 °C
CAS Common Chemistry
Density
1.07 g/cm³
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 | 227.78 g/mol | CAS Common Chemistry |
| 227.77900000000002 g/mol | RDKit | |
| 227.14407738399998 g/mol | RDKit | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.07 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Canonical SMILES | [Cl-].C=1C=CC(=CC1)C[N+](CC)(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C13H22N.ClH/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=HTZCNXWZYVXIMZ-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 120 °C | CAS Common Chemistry |
| Name | Benzyltriethylammonium chloride | 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 |
