Back to Search
4-(Hydroxymethyl)Imidazole Hydrochloride
CAS: 32673-41-9 | C4H7ClN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
32673-41-9
Molecular Formula:
C4H7ClN2O
Molecular Weight:
134.566 g/mol
Names and Synonyms:
4-(Hydroxymethyl)Imidazole Hydrochloride
1H-Imidazol-5-ylmethanol hydrochloride
1H-Imidazol-4-ylmethanol hydrochloride
4-(Hydroxymethyl)imidazole monohydrochloride
Imidazole-4-methanol hydrochloride
4-(Hydroxymethyl)-1H-imidazole hydrochloride
1H-Imidazole-4-methanol, hydrochloride
4-(Hydroxymethyl)imidazole hydrochloride
4-Imidazolylmethanol hydrochloride
Imidazole-4(or 5)-methanol, hydrochloride
Imidazole-4-methanol, monohydrochloride
1H-Imidazole-4-methanol, monohydrochloride
1H-Imidazole-5-methanol, hydrochloride (1:1)
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 134.57 g/mol | Legacy Database |
| cas-canonical-smile | Cl.OCC1=CN=CN1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H6N2O.ClH/c7-2-4-1-5-3-6-4;/h1,3,7H,2H2,(H,5,6);1H None | Legacy Database |
| cas-inchi-key | InChIKey=WFNASTYGEKUMIY-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 93 °C None | Legacy Database |
| cas-name | 4-(Hydroxymethyl)imidazole hydrochloride None | Legacy Database |
| LogP | 0.3238 | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Donors | 2 count | RDKit |
| Hydrogen Bond Acceptors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 48.910000000000004 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.758499999999994 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 134.566 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 134.024690524 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
