Back to Search
Molecule
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 Mass
- 130.02 g/mol
Identifiers
CAS Registry Number
6276-54-6
SMILES
Cl.NCCCCl
InChI Key
IHPRVZKJZGXTBQ-UHFFFAOYSA-N
InChI
InChI=1S/C3H8ClN.ClH/c4-2-1-3-5;/h1-3,5H2;1H
Names and Synonyms
- 1-Propanamine, 3-Chloro-, Hydrochloride Synonym
- 1-Propanamine, 3-chloro-, hydrochloride Synonym
- Propylamine, 3-chloro-, hydrochloride Synonym
- 3-Amino-1-chloropropane hydrochloride Synonym
- 1-Amino-3-chloropropane hydrochloride Synonym
- 3-Aminopropyl chloride hydrochloride Synonym
- 3-Chloro-1-propanamine hydrochloride Synonym
- 1-Chloro-3-aminopropane hydrochloride Synonym
- 3-Chloropropylamine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 130.02 g/mol | CAS Common Chemistry |
| 130.01800000000003 g/mol | RDKit | |
| 130.018 g/mol | RDKit | |
| 130.012 g/mol | chempirical lib | |
| Canonical SMILES | Cl.ClCCCN | CAS Common Chemistry |
| InChI | InChI=1S/C3H8ClN.ClH/c4-2-1-3-5;/h1-3,5H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=IHPRVZKJZGXTBQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 146-148 °C @ Solvent: Ethanol, Diethyl ether | CAS Common Chemistry |
| Name | 1-Propanamine, 3-chloro-, hydrochloride | 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 | 0.9958 | RDKit |
| Molar Refractivity | 31.6394 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 129.011204648 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
Convert
Quick conversion
MW = 130.02 g/mol. Edit any field — others recompute live.
