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Molecule
Pyridazine
CAS: 289-80-5 · C4H4N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 289-80-5
- Molecular Formula
- C4H4N2
- Molecular Mass
- 80.09 g/mol
Identifiers
CAS Registry Number
289-80-5
SMILES
c1ccnnc1
InChI Key
PBMFSQRYOILNGV-UHFFFAOYSA-N
InChI
InChI=1S/C4H4N2/c1-2-4-6-5-3-1/h1-4H
Names and Synonyms
- Pyridazine Common Name
- Pyridazine Synonym
- 1,2-Diazabenzene Synonym
- 1,2-Diazine Synonym
- o-Diazine Synonym
- NSC 90792 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 80.09 g/mol | CAS Common Chemistry |
| 80.08999999999999 g/mol | RDKit | |
| Density | 1.11 g/cm³ | CAS Common Chemistry |
| 1.10535 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pyridazine | CAS Common Chemistry |
| Boiling Point | 208 °C | CAS Common Chemistry |
| Canonical SMILES | N=1N=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H4N2/c1-2-4-6-5-3-1/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=PBMFSQRYOILNGV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -8 °C | CAS Common Chemistry |
| Name | Pyridazine | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | 0.4765999999999999 | RDKit |
| 0.4766 | RDKit | |
| Molar Refractivity | 22.031999999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 80.037448128 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
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Quick conversion
MW = 80.09 g/mol; density = 1.110 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H4N2.
