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Molecule
2,6-Dichloroisonicotinic Acid
CAS: 5398-44-7 · C6H3Cl2NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5398-44-7
- Molecular Formula
- C6H3Cl2NO2
- Molecular Mass
- 192.00 g/mol
Identifiers
CAS Registry Number
5398-44-7
SMILES
O=C(O)c1cc(Cl)nc(Cl)c1
InChI Key
SQSYNRCXIZHKAI-UHFFFAOYSA-N
InChI
InChI=1S/C6H3Cl2NO2/c7-4-1-3(6(10)11)2-5(8)9-4/h1-2H,(H,10,11)
Names and Synonyms
- 2,6-Dichloroisonicotinic Acid Synonym
- 4-Pyridinecarboxylic acid, 2,6-dichloro- Synonym
- Isonicotinic acid, 2,6-dichloro- Synonym
- 2,6-Dichloro-4-pyridinecarboxylic acid Synonym
- 2,6-Dichloroisonicotinic acid Synonym
- NSC 4466 Synonym
- CGA 41396 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.00 g/mol | CAS Common Chemistry |
| 192.001 g/mol | RDKit | |
| 191.995 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=1C=C(Cl)N=C(Cl)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H3Cl2NO2/c7-4-1-3(6(10)11)2-5(8)9-4/h1-2H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=SQSYNRCXIZHKAI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 208-209 °C | CAS Common Chemistry |
| Name | 2,6-Dichloroisonicotinic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 50.19 Ų | RDKit |
| 49.66 Ų | chempirical lib | |
| LogP | 2.0866 | RDKit |
| Molar Refractivity | 41.216300000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 190.954083696 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 192.00 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H3Cl2NO2.
