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1,2,3,4-Tetrachloro-5-Nitrobenzene
CAS: 879-39-0 | C6HCl4NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
879-39-0
Molecular Formula:
C6HCl4NO2
Molecular Mass:
260.89 g/mol
Names and Synonyms:
1,2,3,4-Tetrachloro-5-Nitrobenzene
Benzene, 1,2,3,4-tetrachloro-5-nitro-
1,2,3,4-Tetrachloro-5-nitrobenzene
2,3,4,5-Tetrachloro-1-nitrobenzene
1-Nitro-2,3,4,5-tetrachlorobenzene
NSC 5577
NSC 57752
Identifiers:
SMILES:
O=[N+]([O-])c1cc(Cl)c(Cl)c(Cl)c1Cl
InChI:
InChI=1S/C6HCl4NO2/c7-2-1-3(11(12)13)5(9)6(10)4(2)8/h1H
Key Properties
Melting Point
65-66 °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 | 260.89 g/mol | CAS Common Chemistry |
| 260.89099999999996 g/mol | RDKit | |
| 258.87613899200005 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(Cl)=C(Cl)C(Cl)=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6HCl4NO2/c7-2-1-3(11(12)13)5(9)6(10)4(2)8/h1H | CAS Common Chemistry |
| InChI Key | InChIKey=MTBYTWZDRVOMBR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 65-66 °C | CAS Common Chemistry |
| Name | 1,2,3,4-Tetrachloro-5-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 |
