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1H-Imidazole-5-Methanol, 4-Methyl-, Hydrochloride (1:1)
CAS: 38585-62-5 | C5H9ClN2O
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
38585-62-5
Molecular Formula:
C5H9ClN2O
Molecular Mass:
148.59 g/mol
Names and Synonyms:
1H-Imidazole-5-Methanol, 4-Methyl-, Hydrochloride (1:1)
1H-Imidazole-5-methanol, 4-methyl-, hydrochloride (1:1)
4-Methyl-1H-imidazole-5-methanol hydrochloride
4-Methyl-5-imidazolemethanol hydrochloride
(4-Methyl-1H-imidazol-5-yl)methanol hydrochloride
(5-Methyl-1H-imidazol-4-yl)methanol hydrochloride
1H-Imidazole-4-methanol, 5-methyl-, monohydrochloride
4-(Hydroxymethyl)-5-methylimidazole hydrochloride
5-Methyl-4-imidazolemethanol hydrochloride
Identifiers:
SMILES:
Cc1nc[nH]c1CO.Cl
InChI:
InChI=1S/C5H8N2O.ClH/c1-4-5(2-8)7-3-6-4;/h3,8H,2H2,1H3,(H,6,7);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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 148.59 g/mol | CAS Common Chemistry |
| 148.593 g/mol | RDKit | |
| 148.040340588 g/mol | RDKit | |
| Canonical SMILES | Cl.OCC=1NC=NC1C | CAS Common Chemistry |
| InChI | InChI=1S/C5H8N2O.ClH/c1-4-5(2-8)7-3-6-4;/h3,8H,2H2,1H3,(H,6,7);1H | CAS Common Chemistry |
| InChI Key | InChIKey=UBHDUFNPQJWPRQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1H-Imidazole-5-methanol, 4-methyl-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 48.91 Ų | RDKit |
| LogP | 0.6322199999999998 | RDKit |
| Molar Refractivity | 36.4955 | RDKit |
