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Molecule
3-Bromopropylamine Hydrobromide
CAS: 5003-71-4 · C3H9Br2N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5003-71-4
- Molecular Formula
- C3H9Br2N
- Molecular Mass
- 218.92 g/mol
Identifiers
CAS Registry Number
5003-71-4
SMILES
Br.NCCCBr
InChI Key
PQIYSSSTRHVOBW-UHFFFAOYSA-N
InChI
InChI=1S/C3H8BrN.BrH/c4-2-1-3-5;/h1-3,5H2;1H
Names and Synonyms
- 3-Bromopropylamine Hydrobromide Systematic Name
- 1-Propanamine, 3-bromo-, hydrobromide (1:1) Synonym
- Propylamine, 3-bromo-, hydrobromide Synonym
- 1-Propanamine, 3-bromo-, hydrobromide Synonym
- 3-Bromopropylamine hydrobromide Synonym
- 1-Amino-3-bromopropane hydrobromide Synonym
- 3-Aminopropyl bromide hydrobromide Synonym
- 3-Bromo-1-propanamine hydrobromide Synonym
- 3-Bromopropanamine hydrobromide Synonym
- 3-Bromopropylammonium bromide Synonym
- 3-Bromopropylamine hydrobromide salt Synonym
- 3-Bromo-1-aminopropane hydrobromide Synonym
- 3-Bromo-1-propylamine hydrobromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.92 g/mol | CAS Common Chemistry |
| 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 216.910173488 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 = 218.92 g/mol. Edit any field — others recompute live.
