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Molecule
Pentachloronitrobenzene
CAS: 82-68-8 · C6Cl5NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 82-68-8
- Molecular Formula
- C6Cl5NO2
- Molecular Mass
- 295.34 g/mol
Identifiers
CAS Registry Number
82-68-8
SMILES
O=[N+]([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChI Key
LKPLKUMXSAEKID-UHFFFAOYSA-N
InChI
InChI=1S/C6Cl5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9
Names and Synonyms
- Pentachloronitrobenzene Synonym
- Benzene, 1,2,3,4,5-pentachloro-6-nitro- Synonym
- Benzene, pentachloronitro- Synonym
- 1,2,3,4,5-Pentachloro-6-nitrobenzene Synonym
- Brassicol Super Synonym
- Folosan Synonym
- PCNB Synonym
- Pentachloronitrobenzene Synonym
- Quintozene Synonym
- Terrachlor Synonym
- Tilcarex Synonym
- Brassicol Synonym
- Fomac 2 Synonym
- Kobutol Synonym
- Terraclor Synonym
- Terrafun Synonym
- Avicol (pesticide) Synonym
- Batrilex Synonym
- Fartox Synonym
- GC 3944-3-4 Synonym
- Brassicol 75 Synonym
- Terraclor 30G Synonym
- Quintozen Synonym
- Phomasan Synonym
- Pentagen Synonym
- Botrilex Synonym
- Tritisan Synonym
- Marisan forte Synonym
- Quinosan Synonym
- Chinozan Synonym
- Nitropentachlorobenzene Synonym
- RTU 1010 Synonym
- 2,3,4,5,6-Pentachloronitrobenzene Synonym
- Terrazan F Synonym
- Terrazan Synonym
- Plantacol Synonym
- NSC 58427 Synonym
- Korsikol Synonym
- RTU PCNB Synonym
- 1,2,3,4,5-Pentachloronitrobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Boiling Point | 328 °C | CAS Common Chemistry |
| Molecular Mass | 295.34 g/mol | CAS Common Chemistry |
| 295.336 g/mol | RDKit | |
| 295.321 g/mol | chempirical lib | |
| Density | 1.72 g/cm³ | CAS Common Chemistry |
| 1.718 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pentachloronitrobenzene | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6Cl5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9 | CAS Common Chemistry |
| InChI Key | InChIKey=LKPLKUMXSAEKID-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 144 °C | CAS Common Chemistry |
| Name | Quintozene | CAS Common Chemistry |
| Pentachloronitrobenzene | CAS Common Chemistry | |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.14 Ų | RDKit |
| LogP | 4.8618 | RDKit |
| Molar Refractivity | 58.14640000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 292.83716664 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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| 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 = 295.34 g/mol; density = 1.720 g/mL. Edit any field — others recompute live.
