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Molecule
1-(4-Methoxyphenyl)-1H-Imidazole
CAS: 10040-95-6 · C10H10N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10040-95-6
- Molecular Formula
- C10H10N2O
- Molecular Mass
- 174.20 g/mol
Identifiers
CAS Registry Number
10040-95-6
SMILES
COc1ccc(-n2ccnc2)cc1
InChI Key
XNLOIFUGGCCEQX-UHFFFAOYSA-N
InChI
InChI=1S/C10H10N2O/c1-13-10-4-2-9(3-5-10)12-7-6-11-8-12/h2-8H,1H3
Names and Synonyms
- 1-(4-Methoxyphenyl)-1H-Imidazole Systematic Name
- 1H-Imidazole, 1-(4-methoxyphenyl)- Synonym
- Imidazole, 1-(p-methoxyphenyl)- Synonym
- 1-(4-Methoxyphenyl)-1H-imidazole Synonym
- 1-(4-Methoxyphenyl)imidazole Synonym
- 1-(p-Methoxyphenyl)imidazole Synonym
- N-(4-Methoxyphenyl)imidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.20 g/mol | CAS Common Chemistry |
| 174.203 g/mol | RDKit | |
| 175.211 g/mol | chempirical lib | |
| 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 |
| 2 | 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 |
| 1.8809 | RDKit | |
| Molar Refractivity | 50.11600000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 174.07931294 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 174.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H10N2O.
