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Molecule
2,6-Pyridinedicarbonyl Dichloride
CAS: 3739-94-4 · C7H3Cl2NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3739-94-4
- Molecular Formula
- C7H3Cl2NO2
- Molecular Mass
- 204.01 g/mol
Identifiers
CAS Registry Number
3739-94-4
SMILES
O=C(Cl)c1cccc(C(=O)Cl)n1
InChI Key
GWHOGODUVLQCEB-UHFFFAOYSA-N
InChI
InChI=1S/C7H3Cl2NO2/c8-6(11)4-2-1-3-5(10-4)7(9)12/h1-3H
Names and Synonyms
- 2,6-Pyridinedicarbonyl Dichloride Systematic Name
- 2,6-Pyridinedicarbonyl dichloride Synonym
- 2,6-Pyridinedicarbonyl chloride Synonym
- 2,6-Pyridinedicarboxylic acid dichloride Synonym
- 2,6-Bis(chlorocarbonyl)pyridine Synonym
- 2,6-Dicarbonylpyridine dichloride Synonym
- (2,6-Chlorocarbonyl)pyridine Synonym
- Pyridine-2,6-bis(carbonyl chloride) Synonym
- 2,6-Pyridinedicarboxylic acid chloride Synonym
- Pyridine-2,6-dicarboxylic chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.01 g/mol | CAS Common Chemistry |
| 204.01199999999997 g/mol | RDKit | |
| 204.012 g/mol | RDKit | |
| 204.006 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)C=1N=C(C=CC1)C(=O)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H3Cl2NO2/c8-6(11)4-2-1-3-5(10-4)7(9)12/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=GWHOGODUVLQCEB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 60-61.5 °C @ Solvent: Carbon tetrachloride | CAS Common Chemistry |
| Name | 2,6-Pyridinedicarbonyl dichloride | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 47.03 Ų | RDKit |
| 46.5 Ų | chempirical lib | |
| LogP | 1.8396 | RDKit |
| Molar Refractivity | 44.604000000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 202.954083696 g/mol | RDKit |
| Boiling Point | 163 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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.
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MW = 204.01 g/mol. Edit any field — others recompute live.
