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Ethyl 6-Chloro-3-Pyridazinecarboxylate
CAS: 75680-92-1 | C7H7ClN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
75680-92-1
Molecular Formula:
C7H7ClN2O2
Molecular Mass:
186.60 g/mol
Names and Synonyms:
Ethyl 6-Chloro-3-Pyridazinecarboxylate
3-Pyridazinecarboxylic acid, 6-chloro-, ethyl ester
Ethyl 6-chloro-3-pyridazinecarboxylate
Identifiers:
SMILES:
CCOC(=O)c1ccc(Cl)nn1
InChI:
InChI=1S/C7H7ClN2O2/c1-2-12-7(11)5-3-4-6(8)10-9-5/h3-4H,2H2,1H3
Key Properties
Melting Point
147-149 °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 |
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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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.60 g/mol | CAS Common Chemistry |
| 186.59799999999998 g/mol | RDKit | |
| 186.019605144 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1=NN=C(Cl)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7ClN2O2/c1-2-12-7(11)5-3-4-6(8)10-9-5/h3-4H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GVSVPKDEHFOXSW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 147-149 °C | CAS Common Chemistry |
| Name | Ethyl 6-chloro-3-pyridazinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.08 Ų | RDKit |
| LogP | 1.3067 | RDKit |
| Molar Refractivity | 42.998500000000014 | RDKit |
