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Molecule
1,2,3-Trichloro-5-Nitrobenzene
CAS: 20098-48-0 · C6H2Cl3NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20098-48-0
- Molecular Formula
- C6H2Cl3NO2
- Molecular Mass
- 226.45 g/mol
Identifiers
CAS Registry Number
20098-48-0
SMILES
O=[N+]([O-])c1cc(Cl)c(Cl)c(Cl)c1
InChI Key
HHLCSFGOTLUREE-UHFFFAOYSA-N
InChI
InChI=1S/C6H2Cl3NO2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H
Names and Synonyms
- 1,2,3-Trichloro-5-Nitrobenzene Systematic Name
- Benzene, 1,2,3-trichloro-5-nitro- Synonym
- 1,2,3-Trichloro-5-nitrobenzene Synonym
- 3,4,5-Trichloronitrobenzene Synonym
- NSC 523881 Synonym
- 3,4,5-Trichloro-1-nitrobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.45 g/mol | CAS Common Chemistry |
| 226.446 g/mol | RDKit | |
| 226.437 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC(Cl)=C(Cl)C(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H2Cl3NO2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=HHLCSFGOTLUREE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 72.5 °C | CAS Common Chemistry |
| Name | 1,2,3-Trichloro-5-nitrobenzene | 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 |
| 3.555 | RDKit | |
| Molar Refractivity | 48.12640000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 224.915111344 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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.
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MW = 226.45 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H2Cl3NO2.
