Back to Search
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
Names and Synonyms:
3-Methylpyridazine
Pyridazine, 3-methyl-
3-Methylpyridazine
3-Methyl-1,2-diazine
NSC 96966
Identifiers:
SMILES:
Cc1cccnn1
InChI:
InChI=1S/C5H6N2/c1-5-3-2-4-6-7-5/h2-4H,1H3
Key Properties
Boiling Point
214 °C
CAS Common Chemistry
Melting Point
184 °C
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 | 94.12 g/mol | CAS Common Chemistry |
| 94.11700000000002 g/mol | RDKit | |
| 94.053098192 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 |
| LogP | 0.7850199999999999 | RDKit |
| Molar Refractivity | 26.76899999999999 | RDKit |
