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Molecule
4-(Hydroxymethyl)Imidazole Hydrochloride
CAS: 32673-41-9 · C4H7ClN2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 32673-41-9
- Molecular Formula
- C4H7ClN2O
- Molecular Mass
- 134.57 g/mol
Identifiers
CAS Registry Number
32673-41-9
SMILES
Cl.OCc1cnc[nH]1
InChI Key
WFNASTYGEKUMIY-UHFFFAOYSA-N
InChI
InChI=1S/C4H6N2O.ClH/c7-2-4-1-5-3-6-4;/h1,3,7H,2H2,(H,5,6);1H
Names and Synonyms
- 4-(Hydroxymethyl)Imidazole Hydrochloride Systematic Name
- 1H-Imidazole-5-methanol, hydrochloride (1:1) Synonym
- 1H-Imidazole-4-methanol, monohydrochloride Synonym
- Imidazole-4-methanol, monohydrochloride Synonym
- Imidazole-4(or 5)-methanol, hydrochloride Synonym
- 4-Imidazolylmethanol hydrochloride Synonym
- 4-(Hydroxymethyl)imidazole hydrochloride Synonym
- 1H-Imidazole-4-methanol, hydrochloride Synonym
- 4-(Hydroxymethyl)-1H-imidazole hydrochloride Synonym
- Imidazole-4-methanol hydrochloride Synonym
- 4-(Hydroxymethyl)imidazole monohydrochloride Synonym
- 1H-Imidazol-4-ylmethanol hydrochloride Synonym
- 1H-Imidazol-5-ylmethanol hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 134.57 g/mol | CAS Common Chemistry |
| 134.566 g/mol | RDKit | |
| 134.563 g/mol | chempirical lib | |
| Canonical SMILES | Cl.OCC1=CN=CN1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H6N2O.ClH/c7-2-4-1-5-3-6-4;/h1,3,7H,2H2,(H,5,6);1H | CAS Common Chemistry |
| InChI Key | InChIKey=WFNASTYGEKUMIY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 93 °C | CAS Common Chemistry |
| Name | 4-(Hydroxymethyl)imidazole hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 0.3238 | RDKit |
| Molar Refractivity | 31.758499999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 134.024690524 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 134.57 g/mol. Edit any field — others recompute live.
