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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
Names and Synonyms:
4-(Hydroxymethyl)Imidazole Hydrochloride
1H-Imidazole-5-methanol, hydrochloride (1:1)
1H-Imidazole-4-methanol, monohydrochloride
Imidazole-4-methanol, monohydrochloride
Imidazole-4(or 5)-methanol, hydrochloride
4-Imidazolylmethanol hydrochloride
4-(Hydroxymethyl)imidazole hydrochloride
1H-Imidazole-4-methanol, hydrochloride
4-(Hydroxymethyl)-1H-imidazole hydrochloride
Imidazole-4-methanol hydrochloride
4-(Hydroxymethyl)imidazole monohydrochloride
1H-Imidazol-4-ylmethanol hydrochloride
1H-Imidazol-5-ylmethanol hydrochloride
Identifiers:
SMILES:
Cl.OCc1cnc[nH]1
InChI:
InChI=1S/C4H6N2O.ClH/c7-2-4-1-5-3-6-4;/h1,3,7H,2H2,(H,5,6);1H
Key Properties
Melting Point
93 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 134.57 g/mol | CAS Common Chemistry |
| 134.566 g/mol | RDKit | |
| 134.024690524 g/mol | RDKit | |
| 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 |
| LogP | 0.3238 | RDKit |
| Molar Refractivity | 31.758499999999994 | RDKit |
