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2,6-Dichloro-5-Fluoronicotinic Acid
CAS: 82671-06-5 | C6H2Cl2FNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
82671-06-5
Molecular Formula:
C6H2Cl2FNO2
Molecular Mass:
209.99 g/mol
Names and Synonyms:
2,6-Dichloro-5-Fluoronicotinic Acid
3-Pyridinecarboxylic acid, 2,6-dichloro-5-fluoro-
2,6-Dichloro-5-fluoro-3-pyridinecarboxylic acid
2,6-Dichloro-5-fluoronicotinic acid
Identifiers:
SMILES:
O=C(O)c1cc(F)c(Cl)nc1Cl
InChI:
InChI=1S/C6H2Cl2FNO2/c7-4-2(6(11)12)1-3(9)5(8)10-4/h1H,(H,11,12)
Key Properties
Melting Point
155-156 °C @ Solvent: Ethanol, Water
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 209.99 g/mol | CAS Common Chemistry |
| 209.99099999999999 g/mol | RDKit | |
| 208.944661884 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(F)=C(Cl)N=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H2Cl2FNO2/c7-4-2(6(11)12)1-3(9)5(8)10-4/h1H,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=LTDGKGCHRNNCAC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 155-156 °C @ Solvent: Ethanol, Water | CAS Common Chemistry |
| Name | 2,6-Dichloro-5-fluoronicotinic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.2257 | RDKit |
| Molar Refractivity | 41.1743 | RDKit |
