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Molecule
Aminoacetonitrile
CAS: 540-61-4 · C2H4N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 540-61-4
- Molecular Formula
- C2H4N2
- Molecular Mass
- 56.07 g/mol
Identifiers
CAS Registry Number
540-61-4
SMILES
N#CCN
InChI Key
DFNYGALUNNFWKJ-UHFFFAOYSA-N
InChI
InChI=1S/C2H4N2/c3-1-2-4/h1,3H2
Names and Synonyms
- Aminoacetonitrile Common Name
- Acetonitrile, amino- Synonym
- AAN Synonym
- Aminoacetonitrile Synonym
- Cyanomethylamine Synonym
- Glycinonitrile Synonym
- Glycinenitrile Synonym
- α-Aminoacetonitrile Synonym
- 2-Aminoacetonitrile Synonym
- 1-Cyanomethylamine Synonym
- Cyanoaminomethane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 56.07 g/mol | CAS Common Chemistry |
| 56.06799999999999 g/mol | RDKit | |
| 56.068 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Aminoacetonitrile | 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 |
| -0.5313 | RDKit | |
| Molar Refractivity | 14.6674 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 56.037448127999994 g/mol | RDKit |
| Boiling Point | 65 °C @ 8 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 56.07 g/mol. Edit any field — others recompute live.
