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2-Propen-1-Amine, Hydrochloride (1:1)
CAS: 10017-11-5 | C3H8ClN
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
10017-11-5
Molecular Formula:
C3H8ClN
Molecular Mass:
93.56 g/mol
Names and Synonyms:
2-Propen-1-Amine, Hydrochloride (1:1)
2-Propen-1-amine, hydrochloride (1:1)
Allylamine, hydrochloride
2-Propen-1-amine, hydrochloride
Allylammonium chloride
2-Propenylamine hydrochloride
Identifiers:
SMILES:
C=CCN.Cl
InChI:
InChI=1S/C3H7N.ClH/c1-2-3-4;/h2H,1,3-4H2;1H
Key Properties
Melting Point
96-97 °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 | 93.56 g/mol | CAS Common Chemistry |
| 93.55699999999999 g/mol | RDKit | |
| 93.03452693599999 g/mol | RDKit | |
| Canonical SMILES | Cl.C=CCN | CAS Common Chemistry |
| InChI | InChI=1S/C3H7N.ClH/c1-2-3-4;/h2H,1,3-4H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=MLGWTHRHHANFCC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 96-97 °C | CAS Common Chemistry |
| Name | 2-Propen-1-amine, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 0.5529 | RDKit |
| Molar Refractivity | 26.499399999999994 | RDKit |
