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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 Mass:
56.07 g/mol
Names and Synonyms:
Aminoacetonitrile
Acetonitrile, amino-
AAN
Aminoacetonitrile
Cyanomethylamine
Glycinonitrile
Glycinenitrile
α-Aminoacetonitrile
2-Aminoacetonitrile
1-Cyanomethylamine
Cyanoaminomethane
Identifiers:
SMILES:
N#CCN
InChI:
InChI=1S/C2H4N2/c3-1-2-4/h1,3H2
Key Properties
Boiling Point
65 °C @ Press: 8 Torr
CAS Common Chemistry
Melting Point
101 °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 | 56.07 g/mol | CAS Common Chemistry |
| 56.06799999999999 g/mol | RDKit | |
| 56.037448127999994 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Aminoacetonitrile | CAS Common Chemistry |
| Boiling Point | 65 °C @ Press: 8 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CCN | CAS Common Chemistry |
| InChI | InChI=1S/C2H4N2/c3-1-2-4/h1,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DFNYGALUNNFWKJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 101 °C | CAS Common Chemistry |
| Name | Aminoacetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 4 | 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 | -0.53132 | RDKit |
| Molar Refractivity | 14.6674 | RDKit |
