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4,5-Dibromo-2-Phenyl-3(2H)-Pyridazinone
CAS: 14305-08-9 | C10H6Br2N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14305-08-9
Molecular Formula:
C10H6Br2N2O
Molecular Mass:
329.98 g/mol
Names and Synonyms:
4,5-Dibromo-2-Phenyl-3(2H)-Pyridazinone
3(2H)-Pyridazinone, 4,5-dibromo-2-phenyl-
4,5-Dibromo-2-phenyl-3(2H)-pyridazinone
2-Phenyl-4,5-dibromo-3(2H)-pyridazinone
Identifiers:
SMILES:
O=c1c(Br)c(Br)cnn1-c1ccccc1
InChI:
InChI=1S/C10H6Br2N2O/c11-8-6-13-14(10(15)9(8)12)7-4-2-1-3-5-7/h1-6H
Key Properties
Melting Point
142-143 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 329.98 g/mol | CAS Common Chemistry |
| 329.97900000000004 g/mol | RDKit | |
| 327.88468701200003 g/mol | RDKit | |
| Canonical SMILES | O=C1C(Br)=C(Br)C=NN1C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H6Br2N2O/c11-8-6-13-14(10(15)9(8)12)7-4-2-1-3-5-7/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=NQJXEMRMTOSSBQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 142-143 °C | CAS Common Chemistry |
| Name | 4,5-Dibromo-2-phenyl-3(2H)-pyridazinone | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 2.7575000000000003 | RDKit |
| Molar Refractivity | 65.23400000000001 | RDKit |
