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Molecule
3-Pyridazinecarboxylic Acid, 4,6-Dichloro-, Methyl Ester
CAS: 372118-01-9 · C6H4Cl2N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 372118-01-9
- Molecular Formula
- C6H4Cl2N2O2
- Molecular Mass
- 207.02 g/mol
Identifiers
CAS Registry Number
372118-01-9
SMILES
COC(=O)c1nnc(Cl)cc1Cl
InChI Key
MZEVRGMQXLNKEZ-UHFFFAOYSA-N
InChI
InChI=1S/C6H4Cl2N2O2/c1-12-6(11)5-3(7)2-4(8)9-10-5/h2H,1H3
Names and Synonyms
- 3-Pyridazinecarboxylic Acid, 4,6-Dichloro-, Methyl Ester Systematic Name
- 3-Pyridazinecarboxylic acid, 4,6-dichloro-, methyl ester Synonym
- 4,6-Dichloropyridazine-3-carboxylic acid methyl ester Synonym
- 3-Methoxycarbonyl-4,6-dichloropyridazine Synonym
- Methyl 4,6-dichloropyridazine-3-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Name | 3-Pyridazinecarboxylic acid, 4,6-dichloro-, methyl ester | CAS Common Chemistry |
| Molecular Mass | 207.02 g/mol | CAS Common Chemistry |
| 207.01600000000002 g/mol | RDKit | |
| 207.016 g/mol | RDKit | |
| 207.01 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)C1=NN=C(Cl)C=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H4Cl2N2O2/c1-12-6(11)5-3(7)2-4(8)9-10-5/h2H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MZEVRGMQXLNKEZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.08 Ų | RDKit |
| 51.02 Ų | chempirical lib | |
| LogP | 1.5699999999999998 | RDKit |
| 1.57 | RDKit | |
| Molar Refractivity | 43.391500000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 205.964982728 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 207.02 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4Cl2N2O2.
