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2,3,4-Trichloronitrobenzene
CAS: 17700-09-3 | C6H2Cl3NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17700-09-3
Molecular Formula:
C6H2Cl3NO2
Molecular Mass:
226.45 g/mol
Names and Synonyms:
2,3,4-Trichloronitrobenzene
Benzene, 1,2,3-trichloro-4-nitro-
1,2,3-Trichloro-4-nitrobenzene
2,3,4-Trichloro-1-nitrobenzene
2,3,4-Trichloronitrobenzene
NSC 91490
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(Cl)c(Cl)c1Cl
InChI:
InChI=1S/C6H2Cl3NO2/c7-3-1-2-4(10(11)12)6(9)5(3)8/h1-2H
Key Properties
Melting Point
55-56 °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 |
| 226.44599999999997 g/mol | RDKit | |
| 224.915111344 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(Cl)C(Cl)=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H2Cl3NO2/c7-3-1-2-4(10(11)12)6(9)5(3)8/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=BGKIECJVXXHLDP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 55-56 °C | CAS Common Chemistry |
| Name | 2,3,4-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 |
