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Molecule
4-Phenylimidazole
CAS: 670-95-1 · C9H8N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 670-95-1
- Molecular Formula
- C9H8N2
- Molecular Mass
- 144.18 g/mol
Identifiers
CAS Registry Number
670-95-1
SMILES
c1ccc(-c2cnc[nH]2)cc1
InChI Key
XHLKOHSAWQPOFO-UHFFFAOYSA-N
InChI
InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-6-10-7-11-9/h1-7H,(H,10,11)
Names and Synonyms
- 4-Phenylimidazole Synonym
- 1H-Imidazole, 5-phenyl- Synonym
- Imidazole, 4-phenyl- Synonym
- 1H-Imidazole, 4-phenyl- Synonym
- 5-Phenyl-1H-imidazole Synonym
- 4-Phenylimidazole Synonym
- 4(5)-Phenylimidazole Synonym
- 5-Phenylimidazole Synonym
- 4-Phenyl-1H-imidazole Synonym
- NSC 195337 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.18 g/mol | CAS Common Chemistry |
| 144.177 g/mol | RDKit | |
| Canonical SMILES | N1=CNC(=C1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-6-10-7-11-9/h1-7H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=XHLKOHSAWQPOFO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 132 °C | CAS Common Chemistry |
| Name | 4-Phenylimidazole | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 28.68 Ų | RDKit |
| LogP | 2.0766999999999998 | RDKit |
| 2.0767 | RDKit | |
| Molar Refractivity | 44.02370000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 144.068748256 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| 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 = 144.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8N2.
