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Molecule
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
Identifiers
CAS Registry Number
14305-08-9
SMILES
O=c1c(Br)c(Br)cnn1-c1ccccc1
InChI Key
NQJXEMRMTOSSBQ-UHFFFAOYSA-N
InChI
InChI=1S/C10H6Br2N2O/c11-8-6-13-14(10(15)9(8)12)7-4-2-1-3-5-7/h1-6H
Names and Synonyms
- 4,5-Dibromo-2-Phenyl-3(2H)-Pyridazinone Systematic Name
- 3(2H)-Pyridazinone, 4,5-dibromo-2-phenyl- Synonym
- 4,5-Dibromo-2-phenyl-3(2H)-pyridazinone Synonym
- 2-Phenyl-4,5-dibromo-3(2H)-pyridazinone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 329.98 g/mol | CAS Common Chemistry |
| 329.97900000000004 g/mol | RDKit | |
| 329.979 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 |
| 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 | 2.7575000000000003 | RDKit |
| 2.7575 | RDKit | |
| Molar Refractivity | 65.23400000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 327.88468701200003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 329.98 g/mol. Edit any field — others recompute live.
