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Molecule
Ethanamine, Hydrobromide (1:1)
CAS: 593-55-5 · C2H8BrN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 593-55-5
- Molecular Formula
- C2H8BrN
- Molecular Mass
- 126.00 g/mol
Identifiers
CAS Registry Number
593-55-5
SMILES
Br.CCN
InChI Key
PNZDZRMOBIIQTC-UHFFFAOYSA-N
InChI
InChI=1S/C2H7N.BrH/c1-2-3;/h2-3H2,1H3;1H
Names and Synonyms
- Ethanamine, Hydrobromide (1:1) Synonym
- Ethanamine, hydrobromide (1:1) Synonym
- Ethylamine, hydrobromide Synonym
- Ethanamine, hydrobromide Synonym
- Ethylamine monohydrobromide Synonym
- Ethylammonium bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.00 g/mol | CAS Common Chemistry |
| 125.997 g/mol | RDKit | |
| Canonical SMILES | Br.NCC | CAS Common Chemistry |
| InChI | InChI=1S/C2H7N.BrH/c1-2-3;/h2-3H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=PNZDZRMOBIIQTC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 146 °C | CAS Common Chemistry |
| Name | Ethanamine, hydrobromide (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 4 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 0.5429 | RDKit |
| Molar Refractivity | 25.050399999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 124.984011356 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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.
External Resources
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MW = 126.00 g/mol. Edit any field — others recompute live.
