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1-(4-Methoxyphenyl)-1H-Imidazole
CAS: 10040-95-6 | C10H10N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10040-95-6
Molecular Formula:
C10H10N2O
Molecular Mass:
174.20 g/mol
Names and Synonyms:
1-(4-Methoxyphenyl)-1H-Imidazole
1H-Imidazole, 1-(4-methoxyphenyl)-
Imidazole, 1-(p-methoxyphenyl)-
1-(4-Methoxyphenyl)-1H-imidazole
1-(4-Methoxyphenyl)imidazole
1-(p-Methoxyphenyl)imidazole
N-(4-Methoxyphenyl)imidazole
Identifiers:
SMILES:
COc1ccc(-n2ccnc2)cc1
InChI:
InChI=1S/C10H10N2O/c1-13-10-4-2-9(3-5-10)12-7-6-11-8-12/h2-8H,1H3
Key Properties
Melting Point
60-61 °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 | 174.20 g/mol | CAS Common Chemistry |
| 174.203 g/mol | RDKit | |
| 174.07931294 g/mol | RDKit | |
| Canonical SMILES | N=1C=CN(C1)C2=CC=C(OC)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H10N2O/c1-13-10-4-2-9(3-5-10)12-7-6-11-8-12/h2-8H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XNLOIFUGGCCEQX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 60-61 °C | CAS Common Chemistry |
| Name | 1-(4-Methoxyphenyl)-1H-imidazole | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 27.05 Ų | RDKit |
| LogP | 1.8808999999999998 | RDKit |
| Molar Refractivity | 50.11600000000003 | RDKit |
