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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 Weight:
92.52900000000001 g/mol
Names and Synonyms:
Acetonitrile, 2-Amino-, Hydrochloride (1:1)
Synonym
Acetonitrile, 2-amino-, hydrochloride (1:1)
Synonym
Glycinonitrile, monohydrochloride
Synonym
Acetonitrile, amino-, monohydrochloride
Synonym
Aminoacetonitrile hydrochloride
Synonym
Aminoacetonitrile monohydrochloride
Synonym
Glycinonitrile hydrochloride
Synonym
2-Aminoacetonitrile hydrochloride
Synonym
α-Aminoacetonitrile hydrochloride
Synonym
Cyanomethanamine hydrochloride
Synonym
Identifiers:
SMILES:
Cl.N#CCN
InChI:
InChI=1S/C2H4N2.ClH/c3-1-2-4;/h1,3H2;1H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 92.52900000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 92.01412583999999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 49.81 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.10951999999999995 | RDKit |
| molecular_mass | 92.53 g/mol | Legacy Database |
| cas-canonical-smile | Cl.N#CCN None | Legacy Database |
| cas-inchi | InChI=1S/C2H4N2.ClH/c3-1-2-4;/h1,3H2;1H None | Legacy Database |
| cas-inchi-key | InChIKey=XFKYKTBPRBZDFG-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 160-166 °C (decomp) None | Legacy Database |
| cas-name | Acetonitrile, 2-amino-, hydrochloride (1:1) None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 21.915399999999998 | RDKit |