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1-Vinylimidazole
CAS: 1072-63-5 | C5H6N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1072-63-5
Molecular Formula:
C5H6N2
Molecular Mass:
94.12 g/mol
Names and Synonyms:
1-Vinylimidazole
1H-Imidazole, 1-ethenyl-
Imidazole, 1-vinyl-
1-Ethenyl-1H-imidazole
N-Vinylimidazole
1-Vinylimidazole
1-Vinyl-1H-imidazole
1-Ethenylimidazole
Identifiers:
SMILES:
C=Cn1ccnc1
InChI:
InChI=1S/C5H6N2/c1-2-7-4-3-6-5-7/h2-5H,1H2
Key Properties
Boiling Point
100-113 °C @ Press: 20 Torr
CAS Common Chemistry
Density
1.04 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 | 94.12 g/mol | CAS Common Chemistry |
| 94.11699999999999 g/mol | RDKit | |
| 94.053098192 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.0414 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1-Vinylimidazole | CAS Common Chemistry |
| Boiling Point | 100-113 °C @ Press: 20 Torr | CAS Common Chemistry |
| Canonical SMILES | N=1C=CN(C1)C=C | CAS Common Chemistry |
| InChI | InChI=1S/C5H6N2/c1-2-7-4-3-6-5-7/h2-5H,1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OSSNTDFYBPYIEC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Vinylimidazole | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.82 Ų | RDKit |
| LogP | 0.9835999999999999 | RDKit |
| Molar Refractivity | 28.61399999999999 | RDKit |
