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Molecule
Tetrachloropicolinic Acid
CAS: 10469-09-7 · C6HCl4NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10469-09-7
- Molecular Formula
- C6HCl4NO2
- Molecular Mass
- 260.89 g/mol
Identifiers
CAS Registry Number
10469-09-7
SMILES
O=C(O)c1nc(Cl)c(Cl)c(Cl)c1Cl
InChI Key
GXFRQLQUKBSYQL-UHFFFAOYSA-N
InChI
InChI=1S/C6HCl4NO2/c7-1-2(8)4(6(12)13)11-5(10)3(1)9/h(H,12,13)
Names and Synonyms
- Tetrachloropicolinic Acid Common Name
- 2-Pyridinecarboxylic acid, 3,4,5,6-tetrachloro- Synonym
- Picolinic acid, tetrachloro- Synonym
- Picolinic acid, 3,4,5,6-tetrachloro- Synonym
- 3,4,5,6-Tetrachloro-2-pyridinecarboxylic acid Synonym
- Tetrachloropicolinic acid Synonym
- Tetrachloro-2-pyridinecarboxylic acid Synonym
- 3,4,5,6-Tetrachloropicolinic acid Synonym
- 2,3,4,5-Tetrachloro-6-pyridinecarboxylic acid Synonym
- Tetrachloro-2-picolinic acid Synonym
- 3,4,5,6-Tetrachloropyridine-2-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 260.89 g/mol | CAS Common Chemistry |
| 260.891 g/mol | RDKit | |
| 260.879 g/mol | chempirical lib | |
| 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 |
| 49.66 Ų | chempirical lib | |
| LogP | 3.3933999999999997 | RDKit |
| 3.3934 | RDKit | |
| Molar Refractivity | 51.2363 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 258.87613899200005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 260.89 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6HCl4NO2.
