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Molecule
3-Bromo-6-Methylpyridazine
CAS: 65202-58-6 · C5H5BrN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 65202-58-6
- Molecular Formula
- C5H5BrN2
- Molecular Mass
- 173.01 g/mol
Identifiers
CAS Registry Number
65202-58-6
SMILES
Cc1ccc(Br)nn1
InChI Key
RACIHBXDZONTQJ-UHFFFAOYSA-N
InChI
InChI=1S/C5H5BrN2/c1-4-2-3-5(6)8-7-4/h2-3H,1H3
Names and Synonyms
- 3-Bromo-6-Methylpyridazine Synonym
- Pyridazine, 3-bromo-6-methyl- Synonym
- 3-Bromo-6-methylpyridazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 173.01 g/mol | CAS Common Chemistry |
| 173.01300000000003 g/mol | RDKit | |
| 173.013 g/mol | RDKit | |
| Canonical SMILES | BrC1=NN=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H5BrN2/c1-4-2-3-5(6)8-7-4/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RACIHBXDZONTQJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Bromo-6-methylpyridazine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| 24.72 Ų | chempirical lib | |
| LogP | 1.5475199999999998 | RDKit |
| 1.5475 | RDKit | |
| Molar Refractivity | 34.469 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 171.96361026 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 173.01 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H5BrN2.
