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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 Mass:
106.13 g/mol
Names and Synonyms:
Vinylpyrazine
Pyrazine, 2-ethenyl-
Pyrazine, vinyl-
Pyrazine, ethenyl-
2-Ethenylpyrazine
2-Vinylpyrazine
Vinylpyrazine
Identifiers:
SMILES:
C=Cc1cnccn1
InChI:
InChI=1S/C6H6N2/c1-2-6-5-7-3-4-8-6/h2-5H,1H2
Key Properties
Boiling Point
61 °C @ Press: 20 Torr
CAS Common Chemistry
Density
1.05 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 | 106.13 g/mol | CAS Common Chemistry |
| 106.12799999999999 g/mol | RDKit | |
| 106.053098192 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.046 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 61 °C @ Press: 20 Torr | 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 |
| LogP | 1.1196 | RDKit |
| Molar Refractivity | 32.12299999999999 | RDKit |
