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Acetonitrile, 2-Amino-, Hydrochloride (1:1)
CAS: 6011-14-9 | C2H5ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6011-14-9
Molecular Formula:
C2H5ClN2
Molecular Mass:
92.53 g/mol
Names and Synonyms:
Acetonitrile, 2-Amino-, Hydrochloride (1:1)
Acetonitrile, 2-amino-, hydrochloride (1:1)
Glycinonitrile, monohydrochloride
Acetonitrile, amino-, monohydrochloride
Aminoacetonitrile hydrochloride
Aminoacetonitrile monohydrochloride
Glycinonitrile hydrochloride
2-Aminoacetonitrile hydrochloride
α-Aminoacetonitrile hydrochloride
Cyanomethanamine hydrochloride
Identifiers:
SMILES:
Cl.N#CCN
InChI:
InChI=1S/C2H4N2.ClH/c3-1-2-4;/h1,3H2;1H
Key Properties
Melting Point
160-166 °C (decomp)
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 | 92.53 g/mol | CAS Common Chemistry |
| 92.52900000000001 g/mol | RDKit | |
| 92.01412583999999 g/mol | RDKit | |
| Canonical SMILES | Cl.N#CCN | CAS Common Chemistry |
| InChI | InChI=1S/C2H4N2.ClH/c3-1-2-4;/h1,3H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=XFKYKTBPRBZDFG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 160-166 °C (decomp) | CAS Common Chemistry |
| Name | Acetonitrile, 2-amino-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.81 Ų | RDKit |
| LogP | -0.10951999999999995 | RDKit |
| Molar Refractivity | 21.915399999999998 | RDKit |
