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2,6-Pyridinedicarbonyl Dichloride
CAS: 3739-94-4 | C7H3Cl2NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3739-94-4
Molecular Formula:
C7H3Cl2NO2
Molecular Mass:
204.01 g/mol
Names and Synonyms:
2,6-Pyridinedicarbonyl Dichloride
2,6-Pyridinedicarbonyl dichloride
2,6-Pyridinedicarbonyl chloride
2,6-Pyridinedicarboxylic acid dichloride
2,6-Bis(chlorocarbonyl)pyridine
2,6-Dicarbonylpyridine dichloride
(2,6-Chlorocarbonyl)pyridine
Pyridine-2,6-bis(carbonyl chloride)
2,6-Pyridinedicarboxylic acid chloride
Pyridine-2,6-dicarboxylic chloride
Identifiers:
SMILES:
O=C(Cl)c1cccc(C(=O)Cl)n1
InChI:
InChI=1S/C7H3Cl2NO2/c8-6(11)4-2-1-3-5(10-4)7(9)12/h1-3H
Key Properties
Boiling Point
163 °C @ Press: 15 Torr
CAS Common Chemistry
Melting Point
60-61.5 °C @ Solvent: Carbon tetrachloride
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 | 204.01 g/mol | CAS Common Chemistry |
| 204.01199999999997 g/mol | RDKit | |
| 202.954083696 g/mol | RDKit | |
| Boiling Point | 163 °C @ Press: 15 Torr | CAS Common Chemistry |
| 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 |
| LogP | 1.8396 | RDKit |
| Molar Refractivity | 44.604000000000006 | RDKit |
