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Molecule
Ethanamine, N-Ethyl-, Hydrobromide (1:1)
CAS: 6274-12-0 · C4H12BrN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6274-12-0
- Molecular Formula
- C4H12BrN
- Molecular Mass
- 154.05 g/mol
Identifiers
CAS Registry Number
6274-12-0
SMILES
Br.CCNCC
InChI Key
AATGHKSFEUVOPF-UHFFFAOYSA-N
InChI
InChI=1S/C4H11N.BrH/c1-3-5-4-2;/h5H,3-4H2,1-2H3;1H
Names and Synonyms
- Ethanamine, N-Ethyl-, Hydrobromide (1:1) Synonym
- Ethanamine, N-ethyl-, hydrobromide (1:1) Synonym
- Diethylamine, hydrobromide Synonym
- Ethanamine, N-ethyl-, hydrobromide Synonym
- Diethylammonium bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.05 g/mol | CAS Common Chemistry |
| 154.051 g/mol | RDKit | |
| Canonical SMILES | Br.N(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C4H11N.BrH/c1-3-5-4-2;/h5H,3-4H2,1-2H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=AATGHKSFEUVOPF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 218-220 °C | CAS Common Chemistry |
| Name | Ethanamine, N-ethyl-, hydrobromide (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 1.1937 | RDKit |
| Molar Refractivity | 34.539699999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 153.015311484 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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
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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 = 154.05 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H12BrN.
