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5-Methylbenzimidazole
CAS: 614-97-1 | C8H8N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
614-97-1
Molecular Formula:
C8H8N2
Molecular Weight:
132.16600000000003 g/mol
Names and Synonyms:
5-Methylbenzimidazole
NSC 3826
5-Methyl-1H-benzimidazole
5-Methylbenzimidazole
6-Methyl-1H-benzimidazole
Benzimidazole, 5(or 6)-methyl-
1H-Benzimidazole, 5-methyl-
Benzimidazole, 5-methyl-
1H-Benzimidazole, 6-methyl-
Identifiers:
SMILES:
Cc1ccc2nc[nH]c2c1
InChI:
InChI=1S/C8H8N2/c1-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3,(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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 132.16600000000003 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 132.068748256 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.8713199999999997 | RDKit |
| molecular_mass | 132.17 g/mol | Legacy Database |
| cas-boiling-point | 169-172 °C @ Press: 0.1 Torr None | Legacy Database |
| cas-canonical-smile | N1=CNC=2C=CC(=CC12)C None | Legacy Database |
| cas-inchi | InChI=1S/C8H8N2/c1-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3,(H,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=RWXZXCZBMQPOBF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 112-113 °C None | Legacy Database |
| cas-name | 5-Methylbenzimidazole None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.83070000000001 | RDKit |
