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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 Weight:
106.12799999999999 g/mol
Names and Synonyms:
Vinylpyrazine
Vinylpyrazine
2-Vinylpyrazine
2-Ethenylpyrazine
Pyrazine, ethenyl-
Pyrazine, vinyl-
Pyrazine, 2-ethenyl-
Identifiers:
SMILES:
C=Cc1cnccn1
InChI:
InChI=1S/C6H6N2/c1-2-6-5-7-3-4-8-6/h2-5H,1H2
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 | 106.13 g/mol | Legacy Database |
| density | 1.05 g/cm³ | Legacy Database |
| cas-boiling-point | 61 °C @ Press: 20 Torr None | Legacy Database |
| cas-canonical-smile | N=1C=CN=C(C1)C=C None | Legacy Database |
| cas-density | 1.046 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H6N2/c1-2-6-5-7-3-4-8-6/h2-5H,1H2 None | Legacy Database |
| cas-inchi-key | InChIKey=KANZWHBYRHQMKZ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Vinylpyrazine None | Legacy Database |
| LogP | 1.1196 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 106.12799999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 106.053098192 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 25.78 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.12299999999999 | RDKit |
