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Molecule
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
Identifiers
CAS Registry Number
614-97-1
SMILES
Cc1ccc2nc[nH]c2c1
InChI Key
RWXZXCZBMQPOBF-UHFFFAOYSA-N
InChI
InChI=1S/C8H8N2/c1-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3,(H,9,10)
Names and Synonyms
- 5-Methylbenzimidazole Systematic Name
- 1H-Benzimidazole, 6-methyl- Synonym
- Benzimidazole, 5-methyl- Synonym
- 1H-Benzimidazole, 5-methyl- Synonym
- Benzimidazole, 5(or 6)-methyl- Synonym
- 6-Methyl-1H-benzimidazole Synonym
- 5-Methylbenzimidazole Synonym
- 5-Methyl-1H-benzimidazole Synonym
- NSC 3826 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| InChI Key | InChIKey=RWXZXCZBMQPOBF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 112-113 °C | CAS Common Chemistry |
| Molecular Mass | 132.17 g/mol | CAS Common Chemistry |
| 132.16600000000003 g/mol | RDKit | |
| 132.166 g/mol | RDKit | |
| 133.174 g/mol | chempirical lib | |
| 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 |
| 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 |
| 1.8713 | RDKit | |
| Molar Refractivity | 40.83070000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| Exact Mass | 132.068748256 g/mol | RDKit |
| Boiling Point | 169-172 °C @ 0.1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 132.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8N2.
