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(2-Bromoethyl)Trimethylammonium Bromide
CAS: 2758-06-7 | C5H13Br2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2758-06-7
Molecular Formula:
C5H13Br2N
Molecular Mass:
246.97 g/mol
Names and Synonyms:
(2-Bromoethyl)Trimethylammonium Bromide
Ethanaminium, 2-bromo-N,N,N-trimethyl-, bromide (1:1)
Ammonium, (2-bromoethyl)trimethyl-, bromide
Ethanaminium, 2-bromo-N,N,N-trimethyl-, bromide
(2-Bromoethyl)trimethylammonium bromide
Bromocholine bromide
BCB
BTAB
Trimethyl β-bromoethylammonium bromide
Bromcholin
Hypercyl
Kathesin
BCB (onium compound)
2-Bromo-N,N,N-trimethylethanaminium bromide
Identifiers:
SMILES:
C[N+](C)(C)CCBr.[Br-]
InChI:
InChI=1S/C5H13BrN.BrH/c1-7(2,3)5-4-6;/h4-5H2,1-3H3;1H/q+1;/p-1
Key Properties
Melting Point
135.5 °C @ Solvent: Ethanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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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 | 246.97 g/mol | CAS Common Chemistry |
| 246.974 g/mol | RDKit | |
| 244.941473616 g/mol | RDKit | |
| Canonical SMILES | [Br-].BrCC[N+](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H13BrN.BrH/c1-7(2,3)5-4-6;/h4-5H2,1-3H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=OINMNSFDYTYXEQ-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 135.5 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | (2-Bromoethyl)trimethylammonium bromide | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | -1.9084999999999976 | RDKit |
| Molar Refractivity | 36.6934 | RDKit |
