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Molecule
2-Chloro-5-Trichloromethylpyridine
CAS: 69045-78-9 · C6H3Cl4N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 69045-78-9
- Molecular Formula
- C6H3Cl4N
- Molecular Mass
- 230.91 g/mol
Identifiers
CAS Registry Number
69045-78-9
SMILES
Clc1ccc(C(Cl)(Cl)Cl)cn1
InChI Key
VLJIVLGVKMTBOD-UHFFFAOYSA-N
InChI
InChI=1S/C6H3Cl4N/c7-5-2-1-4(3-11-5)6(8,9)10/h1-3H
Names and Synonyms
- 2-Chloro-5-Trichloromethylpyridine Systematic Name
- Pyridine, 2-chloro-5-(trichloromethyl)- Synonym
- 2-Chloro-5-(trichloromethyl)pyridine Synonym
- 2-Chloro-5-trichloromethylpyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.91 g/mol | CAS Common Chemistry |
| 230.909 g/mol | RDKit | |
| 230.897 g/mol | chempirical lib | |
| 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 |
| 12.36 Ų | chempirical lib | |
| LogP | 3.5617 | RDKit |
| 3.23 | chempirical lib | |
| Molar Refractivity | 48.48400000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 228.901959816 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 230.91 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H3Cl4N.
