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Molecule
4-Fluoro-1-Nitro-2-(Trifluoromethyl)Benzene
CAS: 393-09-9 · C7H3F4NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 393-09-9
- Molecular Formula
- C7H3F4NO2
- Molecular Mass
- 209.10 g/mol
Identifiers
CAS Registry Number
393-09-9
SMILES
O=[N+]([O-])c1ccc(F)cc1C(F)(F)F
InChI Key
WMQOSURXFLBTPC-UHFFFAOYSA-N
InChI
InChI=1S/C7H3F4NO2/c8-4-1-2-6(12(13)14)5(3-4)7(9,10)11/h1-3H
Names and Synonyms
- 4-Fluoro-1-Nitro-2-(Trifluoromethyl)Benzene Synonym
- Benzene, 4-fluoro-1-nitro-2-(trifluoromethyl)- Synonym
- Toluene, α,α,α,5-tetrafluoro-2-nitro- Synonym
- 4-Fluoro-1-nitro-2-(trifluoromethyl)benzene Synonym
- 5-Fluoro-2-nitrobenzotrifluoride Synonym
- 5-Fluoro-2-nitro(trifluoromethyl)benzene Synonym
- NSC 10304 Synonym
- 4-Fluoro-6-(trifluoromethyl)nitrobenzene Synonym
- 4-Fluoro-2-(trifluoromethyl)nitrobenzene Synonym
- 1-Fluoro-3-trifluoromethyl-4-nitrobenzene Synonym
- 4-Nitro-3-(trifluoromethyl)fluorobenzene Synonym
- 5-Fluoro-2-nitro-1-trifluoromethylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 209.10 g/mol | CAS Common Chemistry |
| 209.09799999999996 g/mol | RDKit | |
| 209.098 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(F)C=C1C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H3F4NO2/c8-4-1-2-6(12(13)14)5(3-4)7(9,10)11/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=WMQOSURXFLBTPC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Fluoro-1-nitro-2-(trifluoromethyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 2.7527 | RDKit |
| Molar Refractivity | 38.056400000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 209.009991216 g/mol | RDKit |
| Boiling Point | 88 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 209.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H3F4NO2.
