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Molecule
5-Methoxybenzimidazole
CAS: 4887-80-3 · C8H8N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4887-80-3
- Molecular Formula
- C8H8N2O
- Molecular Mass
- 148.17 g/mol
Identifiers
CAS Registry Number
4887-80-3
SMILES
COc1ccc2nc[nH]c2c1
InChI Key
ILMHAGCURJPNRZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H8N2O/c1-11-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3,(H,9,10)
Names and Synonyms
- 5-Methoxybenzimidazole Synonym
- 1H-Benzimidazole, 6-methoxy- Synonym
- Benzimidazole, 5-methoxy- Synonym
- 1H-Benzimidazole, 5-methoxy- Synonym
- Benzimidazole, 5(or 6)-methoxy- Synonym
- 6-Methoxy-1H-benzimidazole Synonym
- 5-Methoxybenzimidazole Synonym
- 5-Methoxy-1H-benzimidazole Synonym
- 5[6]-Methoxybenzimidazole Synonym
- 5-Methoxybenzoimidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 148.17 g/mol | CAS Common Chemistry |
| 148.165 g/mol | RDKit | |
| 149.173 g/mol | chempirical lib | |
| Canonical SMILES | N1=CNC=2C=C(OC)C=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8N2O/c1-11-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=ILMHAGCURJPNRZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 123 °C | CAS Common Chemistry |
| Name | 5-Methoxybenzimidazole | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 37.91 Ų | RDKit |
| LogP | 1.5715 | RDKit |
| Molar Refractivity | 42.64570000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| Exact Mass | 148.063662876 g/mol | RDKit |
| Boiling Point | 190-195 °C @ 0.03 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 |
|---|
200 ppm
180
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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 = 148.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8N2O.
