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2,2′-Biimidazole
CAS: 492-98-8 | C6H6N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
492-98-8
Molecular Formula:
C6H6N4
Molecular Weight:
134.14199999999997 g/mol
Names and Synonyms:
2,2′-Biimidazole
2-(1H-Imidazol-2-yl)-1H-imidazole
1H,1′H-[2,2′]Biimidazolyl
H2BIm
1H,1′H-2,2′-Biimidazole
NSC 522950
2,2′-Bisimidazole
2,2′-Biimidazolyl
2,2′-Diimidazole
Glycosine of Debus
2,2′-Biimidazole
2,2′-Bi-1H-imidazole
Identifiers:
SMILES:
c1c[nH]c(-c2ncc[nH]2)n1
InChI:
InChI=1S/C6H6N4/c1-2-8-5(7-1)6-9-3-4-10-6/h1-4H,(H,7,8)(H,9,10)
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 | 134.14 g/mol | Legacy Database |
| cas-canonical-smile | N=1C=CNC1C2=NC=CN2 None | Legacy Database |
| cas-inchi | InChI=1S/C6H6N4/c1-2-8-5(7-1)6-9-3-4-10-6/h1-4H,(H,7,8)(H,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=AZUHIVLOSAPWDM-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | >300 °C None | Legacy Database |
| cas-name | 2,2′-Biimidazole None | Legacy Database |
| LogP | 0.7997999999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 134.14199999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 134.059246192 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 57.36 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.169399999999996 | RDKit |
