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Molecule
1H-Benzimidazole-2-Methanol
CAS: 4856-97-7 · C8H8N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4856-97-7
- Molecular Formula
- C8H8N2O
- Molecular Mass
- 148.17 g/mol
Identifiers
CAS Registry Number
4856-97-7
SMILES
OCc1nc2ccccc2[nH]1
InChI Key
IAJLTMBBAVVMQO-UHFFFAOYSA-N
InChI
InChI=1S/C8H8N2O/c11-5-8-9-6-3-1-2-4-7(6)10-8/h1-4,11H,5H2,(H,9,10)
Names and Synonyms
- 1H-Benzimidazole-2-Methanol Synonym
- 1H-Benzimidazole-2-methanol Synonym
- 2-Benzimidazolemethanol Synonym
- 2-(Hydroxymethyl)benzimidazole Synonym
- NSC 18284 Synonym
- 1H-Benzimidazol-2-ylmethanol Synonym
- 1H-1,3-Benzodiazol-2-ylmethanol Synonym
- (1H-1,3-Benzodiazol-2-yl)methanol Synonym
- (1H-Benzo[d]imidazol-2-yl)methanol 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 | |
| Canonical SMILES | OCC1=NC=2C=CC=CC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8N2O/c11-5-8-9-6-3-1-2-4-7(6)10-8/h1-4,11H,5H2,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=IAJLTMBBAVVMQO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 170.5-171.5 °C | CAS Common Chemistry |
| Name | 1H-Benzimidazole-2-methanol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 48.910000000000004 Ų | RDKit |
| 48.91 Ų | RDKit | |
| 44.62 Ų | chempirical lib | |
| LogP | 1.0552 | RDKit |
| Molar Refractivity | 42.01650000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 148.063662876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
