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2,4,5-Trichloronitrobenzene
CAS: 89-69-0 | C6H2Cl3NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
89-69-0
Molecular Formula:
C6H2Cl3NO2
Molecular Mass:
226.45 g/mol
Names and Synonyms:
2,4,5-Trichloronitrobenzene
Benzene, 1,2,4-trichloro-5-nitro-
1,2,4-Trichloro-5-nitrobenzene
2,4,5-Trichloro-1-nitrobenzene
2,4,5-Trichloronitrobenzene
3,4,6-Trichloronitrobenzene
1,4,5-Trichloro-2-nitrobenzene
NSC 50660
NSC 56980
NSC 60975
Identifiers:
SMILES:
O=[N+]([O-])c1cc(Cl)c(Cl)cc1Cl
InChI:
InChI=1S/C6H2Cl3NO2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H
Key Properties
Boiling Point
288 °C
CAS Common Chemistry
Melting Point
57.5 °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 | |
| Boiling Point | 288 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC(Cl)=C(Cl)C=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H2Cl3NO2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=IBRBMZRLVYKVRF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 57.5 °C | CAS Common Chemistry |
| Name | 2,4,5-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 |
