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Ethanaminium, 2-Hydroxy-N,N,N-Trimethyl-, Bromide (1:1)
CAS: 1927-06-6 | C5H14BrNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1927-06-6
Molecular Formula:
C5H14BrNO
Molecular Mass:
184.08 g/mol
Names and Synonyms:
Ethanaminium, 2-Hydroxy-N,N,N-Trimethyl-, Bromide (1:1)
Ethanaminium, 2-hydroxy-N,N,N-trimethyl-, bromide (1:1)
Choline, bromide
Ethanaminium, 2-hydroxy-N,N,N-trimethyl-, bromide
Trimethyl(2-hydroxyethyl)ammonium bromide
(2-Hydroxyethyl)trimethylammonium bromide
Identifiers:
SMILES:
C[N+](C)(C)CCO.[Br-]
InChI:
InChI=1S/C5H14NO.BrH/c1-6(2,3)4-5-7;/h7H,4-5H2,1-3H3;1H/q+1;/p-1
Key Properties
Melting Point
287-289 °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 | 184.08 g/mol | CAS Common Chemistry |
| 184.077 g/mol | RDKit | |
| 183.025876168 g/mol | RDKit | |
| Canonical SMILES | [Br-].OCC[N+](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H14NO.BrH/c1-6(2,3)4-5-7;/h7H,4-5H2,1-3H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=JJCWKVUUIFLXNZ-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 287-289 °C (decomp) | CAS Common Chemistry |
| Name | Ethanaminium, 2-hydroxy-N,N,N-trimethyl-, bromide (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | -3.3110999999999975 | RDKit |
| Molar Refractivity | 29.985199999999985 | RDKit |
