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Molecule
1-Methylbenzimidazole
CAS: 1632-83-3 · C8H8N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1632-83-3
- Molecular Formula
- C8H8N2
- Molecular Mass
- 132.17 g/mol
Identifiers
CAS Registry Number
1632-83-3
SMILES
Cn1cnc2ccccc21
InChI Key
FGYADSCZTQOAFK-UHFFFAOYSA-N
InChI
InChI=1S/C8H8N2/c1-10-6-9-7-4-2-3-5-8(7)10/h2-6H,1H3
Names and Synonyms
- 1-Methylbenzimidazole Systematic Name
- 1H-Benzimidazole, 1-methyl- Synonym
- Benzimidazole, 1-methyl- Synonym
- 1-Methyl-1H-benzimidazole Synonym
- 1-Methylbenzimidazole Synonym
- 3-Methylbenzimidazole Synonym
- N-Methylbenzimidazole Synonym
- NSC 42115 Synonym
- 1-Methyl-1H-benzo[d]imidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 132.17 g/mol | CAS Common Chemistry |
| 132.16599999999997 g/mol | RDKit | |
| 132.166 g/mol | RDKit | |
| 133.174 g/mol | chempirical lib | |
| Canonical SMILES | N1=CN(C=2C=CC=CC12)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8N2/c1-10-6-9-7-4-2-3-5-8(7)10/h2-6H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FGYADSCZTQOAFK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 66 °C | CAS Common Chemistry |
| Name | 1-Methylbenzimidazole | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 1 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.82 Ų | RDKit |
| LogP | 1.5732999999999997 | RDKit |
| 1.5733 | RDKit | |
| Molar Refractivity | 40.71400000000003 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 | 286 °C @ 746 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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.
