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Molecule
2-Chloro-3,5-Dinitrobenzotrifluoride
CAS: 392-95-0 · C7H2ClF3N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 392-95-0
- Molecular Formula
- C7H2ClF3N2O4
- Molecular Mass
- 270.55 g/mol
Identifiers
CAS Registry Number
392-95-0
SMILES
O=[N+]([O-])c1cc([N+](=O)[O-])c(Cl)c(C(F)(F)F)c1
InChI Key
RLXKADBMLQPLDV-UHFFFAOYSA-N
InChI
InChI=1S/C7H2ClF3N2O4/c8-6-4(7(9,10)11)1-3(12(14)15)2-5(6)13(16)17/h1-2H
Names and Synonyms
- 2-Chloro-3,5-Dinitrobenzotrifluoride Synonym
- Benzene, 2-chloro-1,5-dinitro-3-(trifluoromethyl)- Synonym
- Toluene, 2-chloro-α,α,α-trifluoro-3,5-dinitro- Synonym
- 2-Chloro-1,5-dinitro-3-(trifluoromethyl)benzene Synonym
- 2-Chloro-3,5-dinitrobenzotrifluoride Synonym
- 2-Chloro-3,5-dinitro-α,α,α-trifluorotoluene Synonym
- 2-Chloro-α,α,α-trifluoro-3,5-dinitrotoluene Synonym
- 1-Chloro-2,4-dinitro-6-(trifluoromethyl)benzene 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)C=1C=C(C(Cl)=C(C1)C(F)(F)F)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H2ClF3N2O4/c8-6-4(7(9,10)11)1-3(12(14)15)2-5(6)13(16)17/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=RLXKADBMLQPLDV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 57-59 °C | CAS Common Chemistry |
| Name | 2-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 | 49.7628 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.
External Resources
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MW = 270.55 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H2ClF3N2O4.
