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2-Chloro-5-Trichloromethylpyridine
CAS: 69045-78-9 | C6H3Cl4N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
69045-78-9
Molecular Formula:
C6H3Cl4N
Molecular Mass:
230.91 g/mol
Names and Synonyms:
2-Chloro-5-Trichloromethylpyridine
Pyridine, 2-chloro-5-(trichloromethyl)-
2-Chloro-5-(trichloromethyl)pyridine
2-Chloro-5-trichloromethylpyridine
Identifiers:
SMILES:
Clc1ccc(C(Cl)(Cl)Cl)cn1
InChI:
InChI=1S/C6H3Cl4N/c7-5-2-1-4(3-11-5)6(8,9)10/h1-3H
Key Properties
Melting Point
-18.14 °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 | 230.91 g/mol | CAS Common Chemistry |
| 230.909 g/mol | RDKit | |
| 228.901959816 g/mol | RDKit | |
| Canonical SMILES | ClC1=NC=C(C=C1)C(Cl)(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H3Cl4N/c7-5-2-1-4(3-11-5)6(8,9)10/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=VLJIVLGVKMTBOD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -18.14 °C | CAS Common Chemistry |
| Name | 2-Chloro-5-trichloromethylpyridine | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 3.5617 | RDKit |
| Molar Refractivity | 48.48400000000001 | RDKit |
