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Molecule
Pentachloropyridine
CAS: 2176-62-7 · C5Cl5N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2176-62-7
- Molecular Formula
- C5Cl5N
- Molecular Mass
- 251.33 g/mol
Identifiers
CAS Registry Number
2176-62-7
SMILES
Clc1nc(Cl)c(Cl)c(Cl)c1Cl
InChI Key
DNDPLEAVNVOOQZ-UHFFFAOYSA-N
InChI
InChI=1S/C5Cl5N/c6-1-2(7)4(9)11-5(10)3(1)8
Names and Synonyms
- Pentachloropyridine Synonym
- Pyridine, 2,3,4,5,6-pentachloro- Synonym
- Pyridine, pentachloro- Synonym
- 2,3,4,5,6-Pentachloropyridine Synonym
- Pentachloropyridine Synonym
- Perchloropyridine Synonym
- NSC 26286 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 251.33 g/mol | CAS Common Chemistry |
| 251.327 g/mol | RDKit | |
| 251.312 g/mol | chempirical lib | |
| Boiling Point | 280 °C | CAS Common Chemistry |
| Canonical SMILES | ClC=1N=C(Cl)C(Cl)=C(Cl)C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C5Cl5N/c6-1-2(7)4(9)11-5(10)3(1)8 | CAS Common Chemistry |
| InChI Key | InChIKey=DNDPLEAVNVOOQZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 125.5 °C | CAS Common Chemistry |
| Name | Pentachloropyridine | 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 | 4.3486 | RDKit |
| Molar Refractivity | 49.287000000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 248.8473374 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 251.33 g/mol. Edit any field — others recompute live.
