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Molecule
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
Identifiers
CAS Registry Number
75680-92-1
SMILES
CCOC(=O)c1ccc(Cl)nn1
InChI Key
GVSVPKDEHFOXSW-UHFFFAOYSA-N
InChI
InChI=1S/C7H7ClN2O2/c1-2-12-7(11)5-3-4-6(8)10-9-5/h3-4H,2H2,1H3
Names and Synonyms
- Ethyl 6-Chloro-3-Pyridazinecarboxylate Common Name
- 3-Pyridazinecarboxylic acid, 6-chloro-, ethyl ester Synonym
- Ethyl 6-chloro-3-pyridazinecarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.60 g/mol | CAS Common Chemistry |
| 186.59799999999998 g/mol | RDKit | |
| 186.598 g/mol | RDKit | |
| 186.595 g/mol | chempirical lib | |
| 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 |
| 51.02 Ų | chempirical lib | |
| LogP | 1.3067 | RDKit |
| Molar Refractivity | 42.998500000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 186.019605144 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
External Resources
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MW = 186.60 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7ClN2O2.
