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Molecule
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
Identifiers
CAS Registry Number
10041-02-8
SMILES
Oc1ccc(-n2ccnc2)cc1
InChI Key
CYKCUAPYWQDIKR-UHFFFAOYSA-N
InChI
InChI=1S/C9H8N2O/c12-9-3-1-8(2-4-9)11-6-5-10-7-11/h1-7,12H
Names and Synonyms
- 4-(1H-Imidazol-1-Yl)Phenol Systematic Name
- Phenol, 4-(1H-imidazol-1-yl)- Synonym
- Phenol, p-imidazol-1-yl- Synonym
- 4-(1H-Imidazol-1-yl)phenol Synonym
- 4-(1H-1-Imidazolyl)phenol Synonym
- Ro 22-3582 Synonym
- 4-(1-Imidazolyl)phenol Synonym
- p-(Imidazolyl-1-yl)phenol Synonym
- p-(Imidazol-1-yl)phenol Synonym
- 1-(4-Hydroxyphenyl)imidazole Synonym
- 1-(p-Hydroxyphenyl)imidazole Synonym
- 1-(4-Hydroxyphenyl)-1H-imidazole Synonym
- N-(4-Hydroxyphenyl)imidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.18 g/mol | CAS Common Chemistry |
| 160.17600000000002 g/mol | RDKit | |
| 160.176 g/mol | RDKit | |
| 161.184 g/mol | chempirical lib | |
| 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 |
| 2 | 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 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 160.063662876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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200 ppm
180
160
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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.
External Resources
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MW = 160.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8N2O.
