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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 Mass:
132.17 g/mol
Names and Synonyms:
5-Methylbenzimidazole
1H-Benzimidazole, 6-methyl-
Benzimidazole, 5-methyl-
1H-Benzimidazole, 5-methyl-
Benzimidazole, 5(or 6)-methyl-
6-Methyl-1H-benzimidazole
5-Methylbenzimidazole
5-Methyl-1H-benzimidazole
NSC 3826
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)
Key Properties
Boiling Point
169-172 °C @ Press: 0.1 Torr
CAS Common Chemistry
Melting Point
112-113 °C
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 | 132.17 g/mol | CAS Common Chemistry |
| 132.16600000000003 g/mol | RDKit | |
| 132.068748256 g/mol | RDKit | |
| Boiling Point | 169-172 °C @ Press: 0.1 Torr | CAS Common Chemistry |
| Canonical SMILES | N1=CNC=2C=CC(=CC12)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8N2/c1-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=RWXZXCZBMQPOBF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 112-113 °C | CAS Common Chemistry |
| Name | 5-Methylbenzimidazole | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 28.68 Ų | RDKit |
| LogP | 1.8713199999999997 | RDKit |
| Molar Refractivity | 40.83070000000001 | RDKit |
