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4-Fluoro-1-Nitro-2-(Trifluoromethyl)Benzene
CAS: 393-09-9 | C7H3F4NO2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
393-09-9
Molecular Formula:
C7H3F4NO2
Molecular Mass:
209.10 g/mol
Names and Synonyms:
4-Fluoro-1-Nitro-2-(Trifluoromethyl)Benzene
Benzene, 4-fluoro-1-nitro-2-(trifluoromethyl)-
Toluene, α,α,α,5-tetrafluoro-2-nitro-
4-Fluoro-1-nitro-2-(trifluoromethyl)benzene
5-Fluoro-2-nitrobenzotrifluoride
5-Fluoro-2-nitro(trifluoromethyl)benzene
NSC 10304
4-Fluoro-6-(trifluoromethyl)nitrobenzene
4-Fluoro-2-(trifluoromethyl)nitrobenzene
1-Fluoro-3-trifluoromethyl-4-nitrobenzene
4-Nitro-3-(trifluoromethyl)fluorobenzene
5-Fluoro-2-nitro-1-trifluoromethylbenzene
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(F)cc1C(F)(F)F
InChI:
InChI=1S/C7H3F4NO2/c8-4-1-2-6(12(13)14)5(3-4)7(9,10)11/h1-3H
Key Properties
Boiling Point
88 °C @ Press: 12 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 209.10 g/mol | CAS Common Chemistry |
| 209.09799999999996 g/mol | RDKit | |
| 209.009991216 g/mol | RDKit | |
| Boiling Point | 88 °C @ Press: 12 Torr | CAS Common Chemistry |
| 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 | RDKit |
