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Molecule
2,4,5-Trichloronitrobenzene
CAS: 89-69-0 · C6H2Cl3NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 89-69-0
- Molecular Formula
- C6H2Cl3NO2
- Molecular Mass
- 226.45 g/mol
Identifiers
CAS Registry Number
89-69-0
SMILES
O=[N+]([O-])c1cc(Cl)c(Cl)cc1Cl
InChI Key
IBRBMZRLVYKVRF-UHFFFAOYSA-N
InChI
InChI=1S/C6H2Cl3NO2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H
Names and Synonyms
- 2,4,5-Trichloronitrobenzene Synonym
- Benzene, 1,2,4-trichloro-5-nitro- Synonym
- 1,2,4-Trichloro-5-nitrobenzene Synonym
- 2,4,5-Trichloro-1-nitrobenzene Synonym
- 2,4,5-Trichloronitrobenzene Synonym
- 3,4,6-Trichloronitrobenzene Synonym
- 1,4,5-Trichloro-2-nitrobenzene Synonym
- NSC 50660 Synonym
- NSC 56980 Synonym
- NSC 60975 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 | |
| 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 |
| 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...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 226.45 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H2Cl3NO2.
