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Tetrachloropicolinic Acid
CAS: 10469-09-7 | C6HCl4NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10469-09-7
Molecular Formula:
C6HCl4NO2
Molecular Mass:
260.89 g/mol
Names and Synonyms:
Tetrachloropicolinic Acid
2-Pyridinecarboxylic acid, 3,4,5,6-tetrachloro-
Picolinic acid, tetrachloro-
Picolinic acid, 3,4,5,6-tetrachloro-
3,4,5,6-Tetrachloro-2-pyridinecarboxylic acid
Tetrachloropicolinic acid
Tetrachloro-2-pyridinecarboxylic acid
3,4,5,6-Tetrachloropicolinic acid
2,3,4,5-Tetrachloro-6-pyridinecarboxylic acid
Tetrachloro-2-picolinic acid
3,4,5,6-Tetrachloropyridine-2-carboxylic acid
Identifiers:
SMILES:
O=C(O)c1nc(Cl)c(Cl)c(Cl)c1Cl
InChI:
InChI=1S/C6HCl4NO2/c7-1-2(8)4(6(12)13)11-5(10)3(1)9/h(H,12,13)
Key Properties
Melting Point
170-172 °C @ Solvent: Water, Ethanol
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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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 | 260.89 g/mol | CAS Common Chemistry |
| 260.891 g/mol | RDKit | |
| 258.87613899200005 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=NC(Cl)=C(Cl)C(Cl)=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6HCl4NO2/c7-1-2(8)4(6(12)13)11-5(10)3(1)9/h(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=GXFRQLQUKBSYQL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 170-172 °C @ Solvent: Water, Ethanol | CAS Common Chemistry |
| Name | Tetrachloropicolinic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 3.3933999999999997 | RDKit |
| Molar Refractivity | 51.2363 | RDKit |
