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Molecule
3-Methylpyridazine
CAS: 1632-76-4 · C5H6N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1632-76-4
- Molecular Formula
- C5H6N2
- Molecular Mass
- 94.12 g/mol
Identifiers
CAS Registry Number
1632-76-4
SMILES
Cc1cccnn1
InChI Key
MXDRPNGTQDRKQM-UHFFFAOYSA-N
InChI
InChI=1S/C5H6N2/c1-5-3-2-4-6-7-5/h2-4H,1H3
Names and Synonyms
- 3-Methylpyridazine Systematic Name
- Pyridazine, 3-methyl- Synonym
- 3-Methylpyridazine Synonym
- 3-Methyl-1,2-diazine Synonym
- NSC 96966 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 94.12 g/mol | CAS Common Chemistry |
| 94.11700000000002 g/mol | RDKit | |
| 94.117 g/mol | RDKit | |
| Boiling Point | 214 °C | CAS Common Chemistry |
| Canonical SMILES | N=1N=C(C=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H6N2/c1-5-3-2-4-6-7-5/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MXDRPNGTQDRKQM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 184 °C | CAS Common Chemistry |
| Name | 3-Methylpyridazine | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 0.7850199999999999 | RDKit |
| 0.785 | RDKit | |
| Molar Refractivity | 26.76899999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 94.053098192 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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.
External Resources
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MW = 94.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H6N2.
