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Molecule
(2-Bromoethyl)Trimethylammonium Bromide
CAS: 2758-06-7 · C5H13Br2N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2758-06-7
- Molecular Formula
- C5H13Br2N
- Molecular Mass
- 246.97 g/mol
Identifiers
CAS Registry Number
2758-06-7
SMILES
C[N+](C)(C)CCBr.[Br-]
InChI Key
OINMNSFDYTYXEQ-UHFFFAOYSA-M
InChI
InChI=1S/C5H13BrN.BrH/c1-7(2,3)5-4-6;/h4-5H2,1-3H3;1H/q+1;/p-1
Names and Synonyms
- (2-Bromoethyl)Trimethylammonium Bromide Common Name
- Ethanaminium, 2-bromo-N,N,N-trimethyl-, bromide (1:1) Synonym
- Ammonium, (2-bromoethyl)trimethyl-, bromide Synonym
- Ethanaminium, 2-bromo-N,N,N-trimethyl-, bromide Synonym
- (2-Bromoethyl)trimethylammonium bromide Synonym
- Bromocholine bromide Synonym
- BCB Synonym
- BTAB Synonym
- Trimethyl β-bromoethylammonium bromide Synonym
- Bromcholin Synonym
- Hypercyl Synonym
- Kathesin Synonym
- BCB (onium compound) Synonym
- 2-Bromo-N,N,N-trimethylethanaminium bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.97 g/mol | CAS Common Chemistry |
| 246.974 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 |
| -1.9085 | RDKit | |
| Molar Refractivity | 36.6934 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 244.941473616 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 246.97 g/mol. Edit any field — others recompute live.
