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Molecule
2-Bromoethylamine Hydrobromide
CAS: 2576-47-8 · C2H7Br2N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2576-47-8
- Molecular Formula
- C2H7Br2N
- Molecular Mass
- 204.89 g/mol
Identifiers
CAS Registry Number
2576-47-8
SMILES
Br.NCCBr
InChI Key
WJAXXWSZNSFVNG-UHFFFAOYSA-N
InChI
InChI=1S/C2H6BrN.BrH/c3-1-2-4;/h1-2,4H2;1H
Names and Synonyms
- 2-Bromoethylamine Hydrobromide Synonym
- Ethanamine, 2-bromo-, hydrobromide (1:1) Synonym
- Ethylamine, 2-bromo-, hydrobromide Synonym
- Ethanamine, 2-bromo-, hydrobromide Synonym
- 2-Bromoethylamine hydrobromide Synonym
- β-Bromoethylamine hydrobromide Synonym
- 2-Aminoethyl bromide hydrobromide Synonym
- 2-Bromoethylammonium bromide Synonym
- 1-Amino-2-bromoethane hydrobromide Synonym
- 2-Bromoethanamine hydrobromide Synonym
- 2-Bromoethan-1-amine hydrobromide Synonym
- 2-Bromoethan-1-aminium bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.89 g/mol | CAS Common Chemistry |
| 204.893 g/mol | RDKit | |
| Canonical SMILES | Br.BrCCN | CAS Common Chemistry |
| InChI | InChI=1S/C2H6BrN.BrH/c3-1-2-4;/h1-2,4H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=WJAXXWSZNSFVNG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 168 °C | CAS Common Chemistry |
| Name | 2-Bromoethylamine hydrobromide | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 0.9179000000000002 | RDKit |
| 0.9179 | RDKit | |
| Molar Refractivity | 33.1704 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 202.894523424 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 = 204.89 g/mol. Edit any field — others recompute live.
