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Molecule
2,3,6-Trichloropyridine
CAS: 6515-09-9 · C5H2Cl3N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6515-09-9
- Molecular Formula
- C5H2Cl3N
- Molecular Mass
- 182.44 g/mol
Identifiers
CAS Registry Number
6515-09-9
SMILES
Clc1ccc(Cl)c(Cl)n1
InChI Key
GPAKJVMKNDXBHH-UHFFFAOYSA-N
InChI
InChI=1S/C5H2Cl3N/c6-3-1-2-4(7)9-5(3)8/h1-2H
Names and Synonyms
- 2,3,6-Trichloropyridine Synonym
- Pyridine, 2,3,6-trichloro- Synonym
- 2,3,6-Trichloropyridine Synonym
- 2,5,6-Trichloropyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | 66-67 °C | CAS Common Chemistry |
| Molecular Mass | 182.44 g/mol | CAS Common Chemistry |
| 182.437 g/mol | RDKit | |
| 182.428 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1N=C(Cl)C(Cl)=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H2Cl3N/c6-3-1-2-4(7)9-5(3)8/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=GPAKJVMKNDXBHH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,3,6-Trichloropyridine | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 3.0418000000000003 | RDKit |
| 3.0418 | RDKit | |
| Molar Refractivity | 39.267 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 180.925282104 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 |
|---|
200 ppm
180
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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 = 182.44 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H2Cl3N.
