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2-Propyn-1-Amine, Hydrochloride
CAS: 15430-52-1 | C3H6ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15430-52-1
Molecular Formula:
C3H6ClN
Molecular Mass:
91.54 g/mol
Names and Synonyms:
2-Propyn-1-Amine, Hydrochloride
2-Propyn-1-amine, hydrochloride
2-Propynylamine, hydrochloride
Propargylamine hydrochloride
Propargylammonium chloride
Propynylammonium chloride
Identifiers:
SMILES:
C#CCN.Cl
InChI:
InChI=1S/C3H5N.ClH/c1-2-3-4;/h1H,3-4H2;1H
Key Properties
Melting Point
178-179 °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 | 91.54 g/mol | CAS Common Chemistry |
| 91.54099999999998 g/mol | RDKit | |
| 91.01887687199999 g/mol | RDKit | |
| Canonical SMILES | Cl.C#CCN | CAS Common Chemistry |
| InChI | InChI=1S/C3H5N.ClH/c1-2-3-4;/h1H,3-4H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=IKXNIQJDNKPPCH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 178-179 °C | CAS Common Chemistry |
| Name | 2-Propyn-1-amine, hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 0.00010000000000015552 | RDKit |
| Molar Refractivity | 25.135399999999997 | RDKit |
