Back to Search
3-Bromopropylamine Hydrobromide
CAS: 5003-71-4 | C3H9Br2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5003-71-4
Molecular Formula:
C3H9Br2N
Molecular Mass:
218.92 g/mol
Names and Synonyms:
3-Bromopropylamine Hydrobromide
1-Propanamine, 3-bromo-, hydrobromide (1:1)
Propylamine, 3-bromo-, hydrobromide
1-Propanamine, 3-bromo-, hydrobromide
3-Bromopropylamine hydrobromide
1-Amino-3-bromopropane hydrobromide
3-Aminopropyl bromide hydrobromide
3-Bromo-1-propanamine hydrobromide
3-Bromopropanamine hydrobromide
3-Bromopropylammonium bromide
3-Bromopropylamine hydrobromide salt
3-Bromo-1-aminopropane hydrobromide
3-Bromo-1-propylamine hydrobromide
Identifiers:
SMILES:
Br.NCCCBr
InChI:
InChI=1S/C3H8BrN.BrH/c4-2-1-3-5;/h1-3,5H2;1H
Key Properties
Melting Point
162 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.92 g/mol | CAS Common Chemistry |
| 216.910173488 g/mol | RDKit | |
| Canonical SMILES | Br.BrCCCN | CAS Common Chemistry |
| InChI | InChI=1S/C3H8BrN.BrH/c4-2-1-3-5;/h1-3,5H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=PQIYSSSTRHVOBW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 162 °C | CAS Common Chemistry |
| Name | 3-Bromopropylamine hydrobromide | 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 | 26.02 Ų | RDKit |
| LogP | 1.308 | RDKit |
| Molar Refractivity | 37.78740000000001 | RDKit |
