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(2E)-2-Butenedinitrile
CAS: 764-42-1 | C4H2N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
764-42-1
Molecular Formula:
C4H2N2
Molecular Weight:
78.07400000000001 g/mol
Names and Synonyms:
(2E)-2-Butenedinitrile
Synonym
2-Butenedinitrile, (2E)-
Synonym
Fumaronitrile
Synonym
2-Butenedinitrile, (E)-
Synonym
(2E)-2-Butenedinitrile
Synonym
trans-Dicyanoethylene
Synonym
Fumaric nitrile
Synonym
trans-1,2-Dicyanoethylene
Synonym
Fumarodinitrile
Synonym
trans-1,2-Dicyanoethene
Synonym
(E)-1,2-Dicyanoethylene
Synonym
trans-Butenedinitrile
Synonym
trans-Dicyanobutene
Synonym
Fumaric dinitrile
Synonym
NSC 17555
Synonym
(E)-2-Butenedinitrile
Synonym
Identifiers:
SMILES:
N#C/C=C/C#N
InChI:
InChI=1S/C4H2N2/c5-3-1-2-4-6/h1-2H/b2-1+
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 78.07 g/mol | Legacy Database |
| density | 0.94 g/cm³ | Legacy Database |
| cas-boiling-point | 186 °C None | Legacy Database |
| cas-canonical-smile | N#CC=CC#N None | Legacy Database |
| cas-density | 0.9416 g/cm3 @ Temp: 110.8 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H2N2/c5-3-1-2-4-6/h1-2H/b2-1+ None | Legacy Database |
| cas-inchi-key | InChIKey=KYPOHTVBFVELTG-OWOJBTEDSA-N None | Legacy Database |
| cas-melting-point | 96.8 °C None | Legacy Database |
| cas-name | (2E)-2-Butenedinitrile None | Legacy Database |
| LogP | 0.5897599999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 78.07400000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 78.021798064 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 20.366 | RDKit |