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Molecule
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
Identifiers
CAS Registry Number
1134-04-9
SMILES
Clc1nc(C(Cl)(Cl)Cl)c(Cl)c(Cl)c1Cl
InChI Key
YMBFWRZKTZICHS-UHFFFAOYSA-N
InChI
InChI=1S/C6Cl7N/c7-1-2(8)4(6(11,12)13)14-5(10)3(1)9
Names and Synonyms
- 2,3,4,5-Tetrachloro-6-(Trichloromethyl)Pyridine Systematic Name
- Pyridine, 2,3,4,5-tetrachloro-6-(trichloromethyl)- Synonym
- 2,3,4,5-Tetrachloro-6-(trichloromethyl)pyridine Synonym
- 3,4,5,6-Tetrachloro-2-(trichloromethyl)pyridine Synonym
- Tetrachloro-2-(trichloromethyl)pyridine Synonym
- 2-(Trichloromethyl)tetrachloropyridine Synonym
- Heptachloro-2-picoline Synonym
- Perchloro-2-picoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 334.24 g/mol | CAS Common Chemistry |
| 334.244 g/mol | RDKit | |
| 334.223 g/mol | chempirical lib | |
| 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 |
| 12.36 Ų | chempirical lib | |
| LogP | 5.5219 | RDKit |
| Molar Refractivity | 63.51400000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 330.78504275999995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 334.24 g/mol. Edit any field — others recompute live.
