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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
Names and Synonyms:
Pentachloronitrobenzene
Benzene, 1,2,3,4,5-pentachloro-6-nitro-
Benzene, pentachloronitro-
1,2,3,4,5-Pentachloro-6-nitrobenzene
Brassicol Super
Folosan
PCNB
Pentachloronitrobenzene
Quintozene
Terrachlor
Tilcarex
Brassicol
Fomac 2
Kobutol
Terraclor
Terrafun
Avicol (pesticide)
Batrilex
Fartox
GC 3944-3-4
Brassicol 75
Terraclor 30G
Quintozen
Phomasan
Pentagen
Botrilex
Tritisan
Marisan forte
Quinosan
Chinozan
Nitropentachlorobenzene
RTU 1010
2,3,4,5,6-Pentachloronitrobenzene
Terrazan F
Terrazan
Plantacol
NSC 58427
Korsikol
RTU PCNB
1,2,3,4,5-Pentachloronitrobenzene
Identifiers:
SMILES:
O=[N+]([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChI:
InChI=1S/C6Cl5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9
Key Properties
Boiling Point
328 °C
CAS Common Chemistry
Melting Point
144 °C
CAS Common Chemistry
Density
1.72 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 295.34 g/mol | CAS Common Chemistry |
| 295.336 g/mol | RDKit | |
| 292.83716664 g/mol | RDKit | |
| Density | 1.72 g/cm³ | CAS Common Chemistry |
| 1.718 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pentachloronitrobenzene | CAS Common Chemistry |
| Boiling Point | 328 °C | 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 | RDKit |
