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4-(1H-Imidazol-1-Yl)Phenol
CAS: 10041-02-8 | C9H8N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10041-02-8
Molecular Formula:
C9H8N2O
Molecular Mass:
160.18 g/mol
Names and Synonyms:
4-(1H-Imidazol-1-Yl)Phenol
Phenol, 4-(1H-imidazol-1-yl)-
Phenol, p-imidazol-1-yl-
4-(1H-Imidazol-1-yl)phenol
4-(1H-1-Imidazolyl)phenol
Ro 22-3582
4-(1-Imidazolyl)phenol
p-(Imidazolyl-1-yl)phenol
p-(Imidazol-1-yl)phenol
1-(4-Hydroxyphenyl)imidazole
1-(p-Hydroxyphenyl)imidazole
1-(4-Hydroxyphenyl)-1H-imidazole
N-(4-Hydroxyphenyl)imidazole
Identifiers:
SMILES:
Oc1ccc(-n2ccnc2)cc1
InChI:
InChI=1S/C9H8N2O/c12-9-3-1-8(2-4-9)11-6-5-10-7-11/h1-7,12H
Key Properties
Melting Point
196-198 °C
CAS Common Chemistry
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 | 160.18 g/mol | CAS Common Chemistry |
| 160.17600000000002 g/mol | RDKit | |
| 160.063662876 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=C(C=C1)N2C=NC=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8N2O/c12-9-3-1-8(2-4-9)11-6-5-10-7-11/h1-7,12H | CAS Common Chemistry |
| InChI Key | InChIKey=CYKCUAPYWQDIKR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 196-198 °C | CAS Common Chemistry |
| Name | 4-(1H-Imidazol-1-yl)phenol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 38.05 Ų | RDKit |
| LogP | 1.5779 | RDKit |
| Molar Refractivity | 45.22880000000002 | RDKit |
