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Molecule
1H-Imidazole-5-Methanol
CAS: 822-55-9 · C4H6N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 822-55-9
- Molecular Formula
- C4H6N2O
- Molecular Mass
- 98.11 g/mol
Identifiers
CAS Registry Number
822-55-9
SMILES
OCc1cnc[nH]1
InChI Key
QDYTUZCWBJRHKK-UHFFFAOYSA-N
InChI
InChI=1S/C4H6N2O/c7-2-4-1-5-3-6-4/h1,3,7H,2H2,(H,5,6)
Names and Synonyms
- 1H-Imidazole-5-Methanol Synonym
- 1H-Imidazole-5-methanol Synonym
- Imidazole-4-methanol Synonym
- 1H-Imidazole-4-methanol Synonym
- Imidazole-4(or 5)-methanol Synonym
- 4-(Hydroxymethyl)imidazole Synonym
- 4-Methylol-1H-imidazole Synonym
- 4-Imidazolylmethanol Synonym
- 5-(Hydroxymethyl)imidazole Synonym
- NSC 39016 Synonym
- 1H-Imidazol-4-ylmethanol Synonym
- 1H-Imidazol-5-ylmethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 98.11 g/mol | CAS Common Chemistry |
| 98.10499999999999 g/mol | RDKit | |
| 98.105 g/mol | RDKit | |
| Canonical SMILES | OCC1=CN=CN1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H6N2O/c7-2-4-1-5-3-6-4/h1,3,7H,2H2,(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=QDYTUZCWBJRHKK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 206 °C | CAS Common Chemistry |
| Name | 1H-Imidazole-5-methanol | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 48.910000000000004 Ų | RDKit |
| 48.91 Ų | RDKit | |
| 44.62 Ų | chempirical lib | |
| LogP | -0.09800000000000003 | RDKit |
| -0.098 | RDKit | |
| -0.1 | chempirical lib | |
| Molar Refractivity | 24.510499999999993 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 98.048012812 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 98.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6N2O.
