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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 Mass:
78.07 g/mol
Names and Synonyms:
(2E)-2-Butenedinitrile
2-Butenedinitrile, (2E)-
Fumaronitrile
2-Butenedinitrile, (E)-
(2E)-2-Butenedinitrile
trans-Dicyanoethylene
Fumaric nitrile
trans-1,2-Dicyanoethylene
Fumarodinitrile
trans-1,2-Dicyanoethene
(E)-1,2-Dicyanoethylene
trans-Butenedinitrile
trans-Dicyanobutene
Fumaric dinitrile
NSC 17555
(E)-2-Butenedinitrile
Identifiers:
SMILES:
N#C/C=C/C#N
InChI:
InChI=1S/C4H2N2/c5-3-1-2-4-6/h1-2H/b2-1+
Key Properties
Boiling Point
186 °C
CAS Common Chemistry
Melting Point
96.8 °C
CAS Common Chemistry
Density
0.94 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 | 78.07 g/mol | CAS Common Chemistry |
| 78.07400000000001 g/mol | RDKit | |
| 78.021798064 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.9416 g/cm3 @ Temp: 110.8 °C | CAS Common Chemistry | |
| Boiling Point | 186 °C | CAS Common Chemistry |
| Canonical SMILES | N#CC=CC#N | CAS Common Chemistry |
| InChI | InChI=1S/C4H2N2/c5-3-1-2-4-6/h1-2H/b2-1+ | CAS Common Chemistry |
| InChI Key | InChIKey=KYPOHTVBFVELTG-OWOJBTEDSA-N | CAS Common Chemistry |
| Melting Point | 96.8 °C | CAS Common Chemistry |
| Name | (2E)-2-Butenedinitrile | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | 0.5897599999999998 | RDKit |
| Molar Refractivity | 20.366 | RDKit |
