Back to Search
1H-Imidazole-5-Methanol
CAS: 822-55-9 | C4H6N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
822-55-9
Molecular Formula:
C4H6N2O
Molecular Weight:
98.10499999999999 g/mol
Names and Synonyms:
1H-Imidazole-5-Methanol
1H-Imidazole-5-methanol
Imidazole-4-methanol
1H-Imidazole-4-methanol
Imidazole-4(or 5)-methanol
4-(Hydroxymethyl)imidazole
4-Methylol-1H-imidazole
4-Imidazolylmethanol
5-(Hydroxymethyl)imidazole
NSC 39016
1H-Imidazol-4-ylmethanol
1H-Imidazol-5-ylmethanol
Identifiers:
SMILES:
OCc1cnc[nH]1
InChI:
InChI=1S/C4H6N2O/c7-2-4-1-5-3-6-4/h1,3,7H,2H2,(H,5,6)
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 | 98.11 g/mol | Legacy Database |
| cas-canonical-smile | OCC1=CN=CN1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H6N2O/c7-2-4-1-5-3-6-4/h1,3,7H,2H2,(H,5,6) None | Legacy Database |
| cas-inchi-key | InChIKey=QDYTUZCWBJRHKK-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 206 °C None | Legacy Database |
| cas-name | 1H-Imidazole-5-methanol None | Legacy Database |
| LogP | -0.09800000000000003 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 98.10499999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 98.048012812 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 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 | 24.510499999999993 | RDKit |
