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1-Propanamine, 3-Chloro-, Hydrochloride
CAS: 6276-54-6 | C3H9Cl2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6276-54-6
Molecular Formula:
C3H9Cl2N
Molecular Weight:
130.01800000000003 g/mol
Names and Synonyms:
1-Propanamine, 3-Chloro-, Hydrochloride
1-Propanamine, 3-chloro-, hydrochloride
Propylamine, 3-chloro-, hydrochloride
3-Amino-1-chloropropane hydrochloride
1-Amino-3-chloropropane hydrochloride
3-Aminopropyl chloride hydrochloride
3-Chloro-1-propanamine hydrochloride
1-Chloro-3-aminopropane hydrochloride
3-Chloropropylamine hydrochloride
Identifiers:
SMILES:
Cl.NCCCCl
InChI:
InChI=1S/C3H8ClN.ClH/c4-2-1-3-5;/h1-3,5H2;1H
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 130.02 g/mol | Legacy Database |
| cas-canonical-smile | Cl.ClCCCN None | Legacy Database |
| cas-inchi | InChI=1S/C3H8ClN.ClH/c4-2-1-3-5;/h1-3,5H2;1H None | Legacy Database |
| cas-inchi-key | InChIKey=IHPRVZKJZGXTBQ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 146-148 °C @ Solvent: Ethanol, Diethyl ether None | Legacy Database |
| cas-name | 1-Propanamine, 3-chloro-, hydrochloride None | Legacy Database |
| LogP | 0.9958 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 130.01800000000003 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 129.011204648 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.02 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.6394 | RDKit |
