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Molecule
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
Identifiers
CAS Registry Number
879-39-0
SMILES
O=[N+]([O-])c1cc(Cl)c(Cl)c(Cl)c1Cl
InChI Key
MTBYTWZDRVOMBR-UHFFFAOYSA-N
InChI
InChI=1S/C6HCl4NO2/c7-2-1-3(11(12)13)5(9)6(10)4(2)8/h1H
Names and Synonyms
- 1,2,3,4-Tetrachloro-5-Nitrobenzene Systematic Name
- Benzene, 1,2,3,4-tetrachloro-5-nitro- Synonym
- 1,2,3,4-Tetrachloro-5-nitrobenzene Synonym
- 2,3,4,5-Tetrachloro-1-nitrobenzene Synonym
- 1-Nitro-2,3,4,5-tetrachlorobenzene Synonym
- NSC 5577 Synonym
- NSC 57752 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 260.89 g/mol | CAS Common Chemistry |
| 260.89099999999996 g/mol | RDKit | |
| 260.891 g/mol | RDKit | |
| 260.879 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 258.87613899200005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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.
External Resources
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MW = 260.89 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6HCl4NO2.
