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Molecule
4-Chloro-3,5-Dinitrobenzotrifluoride
CAS: 393-75-9 · C7H2ClF3N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 393-75-9
- Molecular Formula
- C7H2ClF3N2O4
- Molecular Mass
- 270.55 g/mol
Identifiers
CAS Registry Number
393-75-9
SMILES
O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Cl
InChI Key
HFHAVERNVFNSHL-UHFFFAOYSA-N
InChI
InChI=1S/C7H2ClF3N2O4/c8-6-4(12(14)15)1-3(7(9,10)11)2-5(6)13(16)17/h1-2H
Names and Synonyms
- 4-Chloro-3,5-Dinitrobenzotrifluoride Synonym
- Benzene, 2-chloro-1,3-dinitro-5-(trifluoromethyl)- Synonym
- Toluene, 4-chloro-α,α,α-trifluoro-3,5-dinitro- Synonym
- 2-Chloro-1,3-dinitro-5-(trifluoromethyl)benzene Synonym
- 4-Chloro-3,5-dinitrobenzotrifluoride Synonym
- 2,6-Dinitro-4-(trifluoromethyl)chlorobenzene Synonym
- 3,5-Dinitro-4-chlorobenzotrifluoride Synonym
- 4-Chloro-3,5-dinitro-α,α,α-trifluorotoluene Synonym
- 4-(Trifluoromethyl)-2,6-dinitrochlorobenzene Synonym
- 1-Chloro-2,6-dinitro-4-(trifluoromethyl)benzene Synonym
- 4-Chloro-α,α,α-trifluoro-3,5-dinitrotoluene Synonym
- 1,3-Dinitro-2-chloro-5-(trifluoromethyl)benzene Synonym
- Chloralin Synonym
- NSC 88274 Synonym
- 3,5-Dinitro-4-chlorotrifluoromethylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 270.55 g/mol | CAS Common Chemistry |
| 270.54999999999995 g/mol | RDKit | |
| 270.547 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC(=CC(=C1Cl)N(=O)=O)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H2ClF3N2O4/c8-6-4(12(14)15)1-3(7(9,10)11)2-5(6)13(16)17/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=HFHAVERNVFNSHL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 57 °C | CAS Common Chemistry |
| Name | 4-Chloro-3,5-dinitrobenzotrifluoride | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 86.28 Ų | RDKit |
| LogP | 3.1752000000000002 | RDKit |
| 3.1752 | RDKit | |
| Molar Refractivity | 49.762800000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 269.965518884 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.
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MW = 270.55 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H2ClF3N2O4.
