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2,6-Dichloroisonicotinic Acid
CAS: 5398-44-7 | C6H3Cl2NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5398-44-7
Molecular Formula:
C6H3Cl2NO2
Molecular Mass:
192.00 g/mol
Names and Synonyms:
2,6-Dichloroisonicotinic Acid
4-Pyridinecarboxylic acid, 2,6-dichloro-
Isonicotinic acid, 2,6-dichloro-
2,6-Dichloro-4-pyridinecarboxylic acid
2,6-Dichloroisonicotinic acid
NSC 4466
CGA 41396
Identifiers:
SMILES:
O=C(O)c1cc(Cl)nc(Cl)c1
InChI:
InChI=1S/C6H3Cl2NO2/c7-4-1-3(6(10)11)2-5(8)9-4/h1-2H,(H,10,11)
Key Properties
Melting Point
208-209 °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 |
|---|
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 | 192.00 g/mol | CAS Common Chemistry |
| 192.001 g/mol | RDKit | |
| 190.954083696 g/mol | RDKit | |
| 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 |
| LogP | 2.0866 | RDKit |
| Molar Refractivity | 41.216300000000004 | RDKit |
