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Molecule
(2E)-2-Butenedinitrile
CAS: 764-42-1 · C4H2N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 764-42-1
- Molecular Formula
- C4H2N2
- Molecular Mass
- 78.07 g/mol
Identifiers
CAS Registry Number
764-42-1
SMILES
N#C/C=C/C#N
InChI Key
KYPOHTVBFVELTG-OWOJBTEDSA-N
InChI
InChI=1S/C4H2N2/c5-3-1-2-4-6/h1-2H/b2-1+
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 78.07 g/mol | CAS Common Chemistry |
| 78.07400000000001 g/mol | RDKit | |
| 78.074 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.9416 g/cm3 @ 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 |
| 0.5898 | RDKit | |
| Molar Refractivity | 20.366 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 78.021798064 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 78.07 g/mol; density = 0.940 g/mL. Edit any field — others recompute live.
