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Molecule
Vinylpyrazine
CAS: 4177-16-6 · C6H6N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4177-16-6
- Molecular Formula
- C6H6N2
- Molecular Mass
- 106.13 g/mol
Identifiers
CAS Registry Number
4177-16-6
SMILES
C=Cc1cnccn1
InChI Key
KANZWHBYRHQMKZ-UHFFFAOYSA-N
InChI
InChI=1S/C6H6N2/c1-2-6-5-7-3-4-8-6/h2-5H,1H2
Names and Synonyms
- Vinylpyrazine Common Name
- Pyrazine, 2-ethenyl- Synonym
- Pyrazine, vinyl- Synonym
- Pyrazine, ethenyl- Synonym
- 2-Ethenylpyrazine Synonym
- 2-Vinylpyrazine Synonym
- Vinylpyrazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 106.13 g/mol | CAS Common Chemistry |
| 106.12799999999999 g/mol | RDKit | |
| 106.128 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.046 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | N=1C=CN=C(C1)C=C | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N2/c1-2-6-5-7-3-4-8-6/h2-5H,1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KANZWHBYRHQMKZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Vinylpyrazine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| 24.72 Ų | chempirical lib | |
| LogP | 1.1196 | RDKit |
| Molar Refractivity | 32.12299999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 106.053098192 g/mol | RDKit |
| Boiling Point | 61 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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.
External Resources
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MW = 106.13 g/mol; density = 1.050 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6N2.
