Back to Search
Molecule
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
Identifiers
CAS Registry Number
56-37-1
SMILES
CC[N+](CC)(CC)Cc1ccccc1.[Cl-]
InChI Key
HTZCNXWZYVXIMZ-UHFFFAOYSA-M
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
Names and Synonyms
- Benzyltriethylammonium chloride Synonym
- Benzyltriethylammonium Chloride Synonym
- Benzenemethanaminium, N,N,N-triethyl-, chloride (1:1) Synonym
- Ammonium, benzyltriethyl-, chloride Synonym
- Benzenemethanaminium, N,N,N-triethyl-, chloride Synonym
- Triethylbenzylammonium chloride Synonym
- TEBAC Synonym
- TEBA Synonym
- N,N,N-Triethyl-N-benzylammonium chloride Synonym
- BAC-TE Synonym
- P 964 Synonym
- N-Benzyl-N,N-diethylethanaminium chloride Synonym
- QBA 222 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 227.78 g/mol | CAS Common Chemistry |
| 227.77900000000002 g/mol | RDKit | |
| 227.779 g/mol | RDKit | |
| 227.776 g/mol | chempirical lib | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.07 g/cm3 @ 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 |
| 0.0671 | RDKit | |
| Molar Refractivity | 62.02940000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5385 | RDKit |
| 0.54 | chempirical lib | |
| Exact Mass | 227.14407738399998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 227.78 g/mol; density = 1.070 g/mL. Edit any field — others recompute live.
