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Molecule
4-Pyridinecarboxylic Acid, 2,6-Dichloro-, Methyl Ester
CAS: 42521-09-5 · C7H5Cl2NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 42521-09-5
- Molecular Formula
- C7H5Cl2NO2
- Molecular Mass
- 206.03 g/mol
Identifiers
CAS Registry Number
42521-09-5
SMILES
COC(=O)c1cc(Cl)nc(Cl)c1
InChI Key
XSKGHSUHOYEBTK-UHFFFAOYSA-N
InChI
InChI=1S/C7H5Cl2NO2/c1-12-7(11)4-2-5(8)10-6(9)3-4/h2-3H,1H3
Names and Synonyms
- 4-Pyridinecarboxylic Acid, 2,6-Dichloro-, Methyl Ester Synonym
- 4-Pyridinecarboxylic acid, 2,6-dichloro-, methyl ester Synonym
- Isonicotinic acid, 2,6-dichloro-, methyl ester Synonym
- Methyl 2,6-dichloroisonicotinate Synonym
- CGA 41397 Synonym
- Methyl 2,6-dichloro-4-pyridinecarboxylate Synonym
- 2,6-Dichloroisonicotinic acid methyl ester Synonym
- 2,6-Dichloropyridine-4-carboxylic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.03 g/mol | CAS Common Chemistry |
| 206.02800000000002 g/mol | RDKit | |
| 206.028 g/mol | RDKit | |
| 206.022 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)C=1C=C(Cl)N=C(Cl)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5Cl2NO2/c1-12-7(11)4-2-5(8)10-6(9)3-4/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XSKGHSUHOYEBTK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 83 °C | CAS Common Chemistry |
| Name | 4-Pyridinecarboxylic acid, 2,6-dichloro-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 39.19 Ų | RDKit |
| 38.66 Ų | chempirical lib | |
| LogP | 2.175 | RDKit |
| Molar Refractivity | 45.59650000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 204.96973376 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 206.03 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5Cl2NO2.
