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3-Methoxypyridazine
CAS: 19064-65-4 | C5H6N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19064-65-4
Molecular Formula:
C5H6N2O
Molecular Mass:
110.12 g/mol
Names and Synonyms:
3-Methoxypyridazine
Pyridazine, 3-methoxy-
3-Methoxypyridazine
Identifiers:
SMILES:
COc1cccnn1
InChI:
InChI=1S/C5H6N2O/c1-8-5-3-2-4-6-7-5/h2-4H,1H3
Key Properties
Boiling Point
77-78 °C @ Press: 5 Torr
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 | 110.12 g/mol | CAS Common Chemistry |
| 110.116 g/mol | RDKit | |
| 110.048012812 g/mol | RDKit | |
| Boiling Point | 77-78 °C @ Press: 5 Torr | CAS Common Chemistry |
| Canonical SMILES | N=1N=C(OC)C=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H6N2O/c1-8-5-3-2-4-6-7-5/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ASFHDLDAWYTMJS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Methoxypyridazine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.010000000000005 Ų | RDKit |
| LogP | 0.48519999999999985 | RDKit |
| Molar Refractivity | 28.58399999999999 | RDKit |
