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Molecule
2,3,5,6-Tetrachloropyridine
CAS: 2402-79-1 · C5HCl4N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2402-79-1
- Molecular Formula
- C5HCl4N
- Molecular Mass
- 216.88 g/mol
Identifiers
CAS Registry Number
2402-79-1
SMILES
Clc1cc(Cl)c(Cl)nc1Cl
InChI Key
FATBKZJZAHWCSL-UHFFFAOYSA-N
InChI
InChI=1S/C5HCl4N/c6-2-1-3(7)5(9)10-4(2)8/h1H
Names and Synonyms
- 2,3,5,6-Tetrachloropyridine Synonym
- Pyridine, 2,3,5,6-tetrachloro- Synonym
- 2,3,5,6-Tetrachloropyridine Synonym
- NSC 2009 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.88 g/mol | CAS Common Chemistry |
| 216.882 g/mol | RDKit | |
| 216.87 g/mol | chempirical lib | |
| Boiling Point | 250.5 °C | CAS Common Chemistry |
| Canonical SMILES | ClC=1N=C(Cl)C(Cl)=CC1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C5HCl4N/c6-2-1-3(7)5(9)10-4(2)8/h1H | CAS Common Chemistry |
| InChI Key | InChIKey=FATBKZJZAHWCSL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 90.5 °C | CAS Common Chemistry |
| Name | 2,3,5,6-Tetrachloropyridine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| 12.36 Ų | chempirical lib | |
| LogP | 3.6952 | RDKit |
| Molar Refractivity | 44.277 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 214.886309752 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 216.88 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5HCl4N.
