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2,3,4,5-Tetrachloro-6-(Trichloromethyl)Pyridine
CAS: 1134-04-9 | C6Cl7N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1134-04-9
Molecular Formula:
C6Cl7N
Molecular Mass:
334.24 g/mol
Names and Synonyms:
2,3,4,5-Tetrachloro-6-(Trichloromethyl)Pyridine
Pyridine, 2,3,4,5-tetrachloro-6-(trichloromethyl)-
2,3,4,5-Tetrachloro-6-(trichloromethyl)pyridine
3,4,5,6-Tetrachloro-2-(trichloromethyl)pyridine
Tetrachloro-2-(trichloromethyl)pyridine
2-(Trichloromethyl)tetrachloropyridine
Heptachloro-2-picoline
Perchloro-2-picoline
Identifiers:
SMILES:
Clc1nc(C(Cl)(Cl)Cl)c(Cl)c(Cl)c1Cl
InChI:
InChI=1S/C6Cl7N/c7-1-2(8)4(6(11,12)13)14-5(10)3(1)9
Key Properties
Melting Point
58-60 °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 | 334.24 g/mol | CAS Common Chemistry |
| 334.244 g/mol | RDKit | |
| 330.78504275999995 g/mol | RDKit | |
| Canonical SMILES | ClC=1N=C(C(Cl)=C(Cl)C1Cl)C(Cl)(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6Cl7N/c7-1-2(8)4(6(11,12)13)14-5(10)3(1)9 | CAS Common Chemistry |
| InChI Key | InChIKey=YMBFWRZKTZICHS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 58-60 °C | CAS Common Chemistry |
| Name | 2,3,4,5-Tetrachloro-6-(trichloromethyl)pyridine | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 5.5219 | RDKit |
| Molar Refractivity | 63.51400000000001 | RDKit |
