Back to Search
6-Phenyl-3(2H)-Pyridazinone
CAS: 2166-31-6 | C10H8N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2166-31-6
Molecular Formula:
C10H8N2O
Molecular Mass:
172.19 g/mol
Names and Synonyms:
6-Phenyl-3(2H)-Pyridazinone
3(2H)-Pyridazinone, 6-phenyl-
6-Phenyl-3(2H)-pyridazinone
3-Pyridazinol, 6-phenyl-
3-Phenyl-6-pyridazone
6-Phenyl-3-pyridazone
3-Phenyl-6-pyridazinone
6-Phenyl-3-pyridazinone
6-Phenylpyridazin-3-ol
NSC 13399
6-Phenyl-2H-pyridazin-3-one
3-Phenyl-1H-pyridazin-6-one
Identifiers:
SMILES:
Oc1ccc(-c2ccccc2)nn1
InChI:
InChI=1S/C10H8N2O/c13-10-7-6-9(11-12-10)8-4-2-1-3-5-8/h1-7H,(H,12,13)
Key Properties
Melting Point
151 °C @ Solvent: Water
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=C1C=CC(=NN1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H8N2O/c13-10-7-6-9(11-12-10)8-4-2-1-3-5-8/h1-7H,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=IJUIPRDMWWBTTQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 151 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 6-Phenyl-3(2H)-pyridazinone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 46.010000000000005 Ų | RDKit |
| LogP | 1.8491999999999993 | RDKit |
| Molar Refractivity | 49.13280000000002 | RDKit |
