Back to Search
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
Names and Synonyms:
1H-Imidazol-1-Ylphenylmethanone
Methanone, 1H-imidazol-1-ylphenyl-
Imidazole, 1-benzoyl-
1H-Imidazole, 1-benzoyl-
1H-Imidazol-1-ylphenylmethanone
N-Benzoylimidazole
1-Benzoylimidazole
1-Benzoyl-1H-imidazole
Identifiers:
SMILES:
O=C(c1ccccc1)n1ccnc1
InChI:
InChI=1S/C10H8N2O/c13-10(12-7-6-11-8-12)9-4-2-1-3-5-9/h1-8H
Key Properties
Melting Point
19-20 °C @ Solvent: Ligroine
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 | 172.19 g/mol | CAS Common Chemistry |
| 172.187 g/mol | RDKit | |
| 172.063662876 g/mol | RDKit | |
| 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 |
| 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 |
| Molar Refractivity | 48.39750000000002 | RDKit |
