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2,3,5,6-Tetrachloropyridine
CAS: 2402-79-1 | C5HCl4N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2402-79-1
Molecular Formula:
C5HCl4N
Molecular Mass:
216.88 g/mol
Names and Synonyms:
2,3,5,6-Tetrachloropyridine
Pyridine, 2,3,5,6-tetrachloro-
2,3,5,6-Tetrachloropyridine
NSC 2009
Identifiers:
SMILES:
Clc1cc(Cl)c(Cl)nc1Cl
InChI:
InChI=1S/C5HCl4N/c6-2-1-3(7)5(9)10-4(2)8/h1H
Key Properties
Boiling Point
250.5 °C
CAS Common Chemistry
Melting Point
90.5 °C
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 | 216.88 g/mol | CAS Common Chemistry |
| 216.882 g/mol | RDKit | |
| 214.886309752 g/mol | RDKit | |
| 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 |
| LogP | 3.6952 | RDKit |
| Molar Refractivity | 44.277 | RDKit |
