Back to Search
2,4,6-Trichloronitrobenzene
CAS: 18708-70-8 | C6H2Cl3NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18708-70-8
Molecular Formula:
C6H2Cl3NO2
Molecular Mass:
226.45 g/mol
Names and Synonyms:
2,4,6-Trichloronitrobenzene
Benzene, 1,3,5-trichloro-2-nitro-
1,3,5-Trichloro-2-nitrobenzene
2,4,6-Trichloro-1-nitrobenzene
2,4,6-Trichloronitrobenzene
NSC 10244
Identifiers:
SMILES:
O=[N+]([O-])c1c(Cl)cc(Cl)cc1Cl
InChI:
InChI=1S/C6H2Cl3NO2/c7-3-1-4(8)6(10(11)12)5(9)2-3/h1-2H
Key Properties
Melting Point
72 °C
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 | 226.45 g/mol | CAS Common Chemistry |
| 226.446 g/mol | RDKit | |
| 224.915111344 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C(Cl)=CC(Cl)=CC1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H2Cl3NO2/c7-3-1-4(8)6(10(11)12)5(9)2-3/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=AEBJDOTVYMITIA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 72 °C | CAS Common Chemistry |
| Name | 2,4,6-Trichloronitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 3.5550000000000006 | RDKit |
| Molar Refractivity | 48.12640000000001 | RDKit |
