Back to Search
Malononitrile
CAS: 109-77-3 | C3H2N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
109-77-3
Molecular Formula:
C3H2N2
Molecular Mass:
66.06 g/mol
Names and Synonyms:
Malononitrile
Propanedinitrile
Malononitrile
Methane, dicyano-
Dicyanomethane
Malonic acid dinitrile
Malonodinitrile
Methylene cyanide
Cyanoacetonitrile
Methylenedinitrile
NSC 3769
Malondinitrile
Identifiers:
SMILES:
N#CCC#N
InChI:
InChI=1S/C3H2N2/c4-2-1-3-5/h1H2
Key Properties
Boiling Point
218-219 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
32 °C
CAS Common Chemistry
Density
1.19 g/cm³
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 | 66.06 g/mol | CAS Common Chemistry |
| 66.063 g/mol | RDKit | |
| 66.021798064 g/mol | RDKit | |
| Density | 1.19 g/cm³ | CAS Common Chemistry |
| 1.1910 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Malononitrile | CAS Common Chemistry |
| Boiling Point | 218-219 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CCC#N | CAS Common Chemistry |
| InChI | InChI=1S/C3H2N2/c4-2-1-3-5/h1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CUONGYYJJVDODC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 32 °C | CAS Common Chemistry |
| Name | Malononitrile | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 47.58 Ų | RDKit |
| LogP | 0.42366000000000004 | RDKit |
| Molar Refractivity | 15.843 | RDKit |
