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1,2,4,5-Tetrachloro-3-Nitrobenzene
CAS: 117-18-0 | C6HCl4NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
117-18-0
Molecular Formula:
C6HCl4NO2
Molecular Mass:
260.89 g/mol
Names and Synonyms:
1,2,4,5-Tetrachloro-3-Nitrobenzene
Folosan
Tecnazen
Myfusan
Tetrachloronitrobenzene
Napotate
Nebulin
1-Nitro-2,3,5,6-tetrachlorobenzene
TCNB (pesticide)
NSC 10235
Benzene, 1,2,4,5-tetrachloro-3-nitro-
1,2,4,5-Tetrachloro-3-nitrobenzene
Chipman 3142
Folosan DB 905
Fusarex
TCNB
Tecnazene
2,3,5,6-Tetrachloronitrobenzene
2,3,5,6-Tetrachloro-1-nitrobenzene
Identifiers:
SMILES:
O=[N+]([O-])c1c(Cl)c(Cl)cc(Cl)c1Cl
InChI:
InChI=1S/C6HCl4NO2/c7-2-1-3(8)5(10)6(4(2)9)11(12)13/h1H
Key Properties
Boiling Point
304 °C
CAS Common Chemistry
Melting Point
99-100 °C
CAS Common Chemistry
Density
1.74 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 | 260.89 g/mol | CAS Common Chemistry |
| 260.891 g/mol | RDKit | |
| 258.87613899200005 g/mol | RDKit | |
| Density | 1.74 g/cm³ | CAS Common Chemistry |
| 1.744 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,2,4,5-Tetrachloro-3-nitrobenzene | CAS Common Chemistry |
| Boiling Point | 304 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1C(Cl)=C(Cl)C=C(Cl)C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6HCl4NO2/c7-2-1-3(8)5(10)6(4(2)9)11(12)13/h1H | CAS Common Chemistry |
| InChI Key | InChIKey=XQTLDIFVVHJORV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 99-100 °C | CAS Common Chemistry |
| Name | 1,2,4,5-Tetrachloro-3-nitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 4.2084 | RDKit |
| Molar Refractivity | 53.13640000000001 | RDKit |
