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Molecule
Triethylammonium Bromide
CAS: 636-70-4 · C6H16BrN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 636-70-4
- Molecular Formula
- C6H16BrN
- Molecular Mass
- 182.11 g/mol
Identifiers
CAS Registry Number
636-70-4
SMILES
Br.CCN(CC)CC
InChI Key
NRTLTGGGUQIRRT-UHFFFAOYSA-N
InChI
InChI=1S/C6H15N.BrH/c1-4-7(5-2)6-3;/h4-6H2,1-3H3;1H
Names and Synonyms
- Triethylammonium Bromide Common Name
- Ethanamine, N,N-diethyl-, hydrobromide (1:1) Synonym
- Triethylamine, hydrobromide Synonym
- Ethanamine, N,N-diethyl-, hydrobromide Synonym
- Triethylammonium bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.11 g/mol | CAS Common Chemistry |
| 182.10499999999996 g/mol | RDKit | |
| 182.105 g/mol | RDKit | |
| Canonical SMILES | Br.N(CC)(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H15N.BrH/c1-4-7(5-2)6-3;/h4-6H2,1-3H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=NRTLTGGGUQIRRT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 246 °C | CAS Common Chemistry |
| Name | Triethylammonium bromide | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| 3.01 Ų | chempirical lib | |
| LogP | 1.926 | RDKit |
| Molar Refractivity | 43.78400000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 181.046611612 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
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MW = 182.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H16BrN.
