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Molecule
1H-Benzimidazole-2-Propanol
CAS: 2403-66-9 · C10H12N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2403-66-9
- Molecular Formula
- C10H12N2O
- Molecular Mass
- 176.22 g/mol
Identifiers
CAS Registry Number
2403-66-9
SMILES
OCCCc1nc2ccccc2[nH]1
InChI Key
CQFSGSFSOWEIGO-UHFFFAOYSA-N
InChI
InChI=1S/C10H12N2O/c13-7-3-6-10-11-8-4-1-2-5-9(8)12-10/h1-2,4-5,13H,3,6-7H2,(H,11,12)
Names and Synonyms
- 1H-Benzimidazole-2-Propanol Synonym
- 1H-Benzimidazole-2-propanol Synonym
- 2-Benzimidazolepropanol Synonym
- 2-(γ-Hydroxypropyl)benzimidazole Synonym
- 3-(1H-Benzimidazol-2-yl)propan-1-ol Synonym
- NSC 62090 Synonym
- 2-(3′-Hydroxypropyl)benzimidazole Synonym
- 2-(3-Hydroxypropyl)benzimidazole Synonym
- 3-(Benzimidazol-2-yl)propan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.22 g/mol | CAS Common Chemistry |
| 176.21900000000002 g/mol | RDKit | |
| 176.219 g/mol | RDKit | |
| Canonical SMILES | OCCCC1=NC=2C=CC=CC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12N2O/c13-7-3-6-10-11-8-4-1-2-5-9(8)12-10/h1-2,4-5,13H,3,6-7H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=CQFSGSFSOWEIGO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 163 °C | CAS Common Chemistry |
| Name | 1H-Benzimidazole-2-propanol | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 48.910000000000004 Ų | RDKit |
| 48.91 Ų | RDKit | |
| 44.62 Ų | chempirical lib | |
| LogP | 1.4877999999999998 | RDKit |
| 1.4878 | RDKit | |
| Molar Refractivity | 51.500500000000024 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 176.094963004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 176.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12N2O.
