Back to Search
Molecule
1H-Imidazol-1-Ylphenylmethanone
CAS: 10364-94-0 · C10H8N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 10364-94-0
- Molecular Formula
- C10H8N2O
- Molecular Mass
- 172.19 g/mol
Identifiers
CAS Registry Number
10364-94-0
SMILES
O=C(c1ccccc1)n1ccnc1
InChI Key
JEGIFBGJZPYMJS-UHFFFAOYSA-N
InChI
InChI=1S/C10H8N2O/c13-10(12-7-6-11-8-12)9-4-2-1-3-5-9/h1-8H
Names and Synonyms
- 1H-Imidazol-1-Ylphenylmethanone Synonym
- Methanone, 1H-imidazol-1-ylphenyl- Synonym
- Imidazole, 1-benzoyl- Synonym
- 1H-Imidazole, 1-benzoyl- Synonym
- 1H-Imidazol-1-ylphenylmethanone Synonym
- N-Benzoylimidazole Synonym
- 1-Benzoylimidazole Synonym
- 1-Benzoyl-1H-imidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.19 g/mol | CAS Common Chemistry |
| 172.187 g/mol | RDKit | |
| 173.195 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C=1C=CC=CC1)N2C=NC=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H8N2O/c13-10(12-7-6-11-8-12)9-4-2-1-3-5-9/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=JEGIFBGJZPYMJS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 19-20 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 1H-Imidazol-1-ylphenylmethanone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 34.89 Ų | RDKit |
| LogP | 1.5715999999999999 | RDKit |
| 1.5716 | RDKit | |
| Molar Refractivity | 48.39750000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 172.063662876 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
Convert
Quick conversion
MW = 172.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H8N2O.
