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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 Weight:
66.063 g/mol
Names and Synonyms:
Malononitrile
Synonym
Propanedinitrile
Synonym
Malononitrile
Synonym
Methane, dicyano-
Synonym
Dicyanomethane
Synonym
Malonic acid dinitrile
Synonym
Malonodinitrile
Synonym
Methylene cyanide
Synonym
Cyanoacetonitrile
Synonym
Methylenedinitrile
Synonym
NSC 3769
Synonym
Malondinitrile
Synonym
Identifiers:
SMILES:
N#CCC#N
InChI:
InChI=1S/C3H2N2/c4-2-1-3-5/h1H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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5
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 66.063 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 66.021798064 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 | 0 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 | 47.58 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.42366000000000004 | RDKit |
| molecular_mass | 66.06 g/mol | Legacy Database |
| density | 1.19 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Malononitrile None | Legacy Database |
| cas-boiling-point | 218-219 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | N#CCC#N None | Legacy Database |
| cas-density | 1.1910 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H2N2/c4-2-1-3-5/h1H2 None | Legacy Database |
| cas-inchi-key | InChIKey=CUONGYYJJVDODC-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 32 °C None | Legacy Database |
| cas-name | Malononitrile None | Legacy Database |
| wikipedia-name | Malononitrile None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 15.843 | RDKit |