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4-Methoxypyridazine
CAS: 20733-11-3 | C5H6N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20733-11-3
Molecular Formula:
C5H6N2O
Molecular Weight:
110.116 g/mol
Names and Synonyms:
4-Methoxypyridazine
Pyridazine, 4-methoxy-
4-Methoxypyridazine
Identifiers:
SMILES:
COc1ccnnc1
InChI:
InChI=1S/C5H6N2O/c1-8-5-2-3-6-7-4-5/h2-4H,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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 |
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 110.116 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 110.048012812 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 35.010000000000005 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.48519999999999985 | RDKit |
| molecular_mass | 110.12 g/mol | Legacy Database |
| cas-canonical-smile | N=1N=CC(OC)=CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C5H6N2O/c1-8-5-2-3-6-7-4-5/h2-4H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=NSGNREBTEFKPIL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 43-44 °C @ Solvent: Diethyl ether None | Legacy Database |
| cas-name | 4-Methoxypyridazine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.58399999999999 | RDKit |
