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5,6-Dimethylbenzimidazole
CAS: 582-60-5 | C9H10N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
582-60-5
Molecular Formula:
C9H10N2
Molecular Weight:
146.19299999999998 g/mol
Names and Synonyms:
5,6-Dimethylbenzimidazole
NSC 68316
Dimezol
5,6-Dimethylbenzimidazole
Dimesol
Dimedazole
Dimedazol
5,6-Dimethyl-1H-benzimidazole
Benzimidazole, 5,6-dimethyl-
1H-Benzimidazole, 5,6-dimethyl-
Identifiers:
SMILES:
Cc1cc2nc[nH]c2cc1C
InChI:
InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)
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 | 146.19 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/5,6-Dimethylbenzimidazole None | Legacy Database |
| cas-canonical-smile | N1=CNC=2C=C(C(=CC12)C)C None | Legacy Database |
| cas-inchi | InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11) None | Legacy Database |
| cas-inchi-key | InChIKey=LJUQGASMPRMWIW-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 205.5 °C None | Legacy Database |
| cas-name | 5,6-Dimethylbenzimidazole None | Legacy Database |
| wikipedia-name | 5,6-Dimethylbenzimidazole None | Legacy Database |
| LogP | 2.17974 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 146.19299999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 146.08439832 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 28.68 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 45.567700000000016 | RDKit |
