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Propylammonium Chloride
CAS: 556-53-6 | C3H10ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
556-53-6
Molecular Formula:
C3H10ClN
Molecular Weight:
95.573 g/mol
Names and Synonyms:
Propylammonium Chloride
Common Name
1-Aminopropane hydrochloride
Synonym
n-Propylammonium chloride
Synonym
n-Propylamine hydrochloride
Synonym
Propylammonium chloride
Synonym
1-Propylammonium chloride
Synonym
1-Propanamine, hydrochloride
Synonym
Propylamine, hydrochloride
Synonym
1-Propanamine, hydrochloride (1:1)
Synonym
Identifiers:
SMILES:
CCCN.Cl
InChI:
InChI=1S/C3H9N.ClH/c1-2-3-4;/h2-4H2,1H3;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 | 95.57 g/mol | Legacy Database |
| cas-canonical-smile | Cl.NCCC None | Legacy Database |
| cas-inchi | InChI=1S/C3H9N.ClH/c1-2-3-4;/h2-4H2,1H3;1H None | Legacy Database |
| cas-inchi-key | InChIKey=PYNUOAIJIQGACY-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 161 °C None | Legacy Database |
| cas-name | Propylammonium chloride None | Legacy Database |
| LogP | 0.7768999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 95.573 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 95.05017699999999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 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 | 26.593399999999995 | RDKit |