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Aminoacetonitrile
CAS: 540-61-4 | C2H4N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
540-61-4
Molecular Formula:
C2H4N2
Molecular Weight:
56.06799999999999 g/mol
Names and Synonyms:
Aminoacetonitrile
Common Name
Cyanoaminomethane
Synonym
1-Cyanomethylamine
Synonym
2-Aminoacetonitrile
Synonym
α-Aminoacetonitrile
Synonym
Glycinenitrile
Synonym
Glycinonitrile
Synonym
Cyanomethylamine
Synonym
Aminoacetonitrile
Synonym
AAN
Synonym
Acetonitrile, amino-
Synonym
Identifiers:
SMILES:
N#CCN
InChI:
InChI=1S/C2H4N2/c3-1-2-4/h1,3H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
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 | 56.06799999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 56.037448127999994 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 4 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 | -0.53132 | RDKit |
| molecular_mass | 56.07 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Aminoacetonitrile None | Legacy Database |
| cas-boiling-point | 65 °C @ Press: 8 Torr None | Legacy Database |
| cas-canonical-smile | N#CCN None | Legacy Database |
| cas-inchi | InChI=1S/C2H4N2/c3-1-2-4/h1,3H2 None | Legacy Database |
| cas-inchi-key | InChIKey=DFNYGALUNNFWKJ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 101 °C None | Legacy Database |
| cas-name | Aminoacetonitrile None | Legacy Database |
| wikipedia-name | Aminoacetonitrile None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 14.6674 | RDKit |