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4-Fluoro-3-Nitrobenzotrifluoride
CAS: 367-86-2 | C7H3F4NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
367-86-2
Molecular Formula:
C7H3F4NO2
Molecular Mass:
209.10 g/mol
Names and Synonyms:
4-Fluoro-3-Nitrobenzotrifluoride
Benzene, 1-fluoro-2-nitro-4-(trifluoromethyl)-
Toluene, α,α,α,4-tetrafluoro-3-nitro-
1-Fluoro-2-nitro-4-(trifluoromethyl)benzene
α,α,α,4-Tetrafluoro-3-nitrotoluene
4-Fluoro-3-nitrobenzotrifluoride
3-Nitro-4-fluorobenzotrifluoride
4-Fluoro-3-nitrobenzofluoride
4-Trifluoromethyl-2-nitro-1-fluorobenzene
2-Fluoro-5-(trifluoromethyl)nitrobenzene
NSC 10303
2-Nitro-4-(trifluoromethyl)fluorobenzene
2-Fluoro-5-trifluoromethyl-1-nitrobenzene
Identifiers:
SMILES:
O=[N+]([O-])c1cc(C(F)(F)F)ccc1F
InChI:
InChI=1S/C7H3F4NO2/c8-5-2-1-4(7(9,10)11)3-6(5)12(13)14/h1-3H
Key Properties
Boiling Point
92 °C @ Press: 15 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 |
| 209.09799999999998 g/mol | RDKit | |
| 209.009991216 g/mol | RDKit | |
| Boiling Point | 92 °C @ Press: 15 Torr | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC(=CC=C1F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H3F4NO2/c8-5-2-1-4(7(9,10)11)3-6(5)12(13)14/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=HLDFCCHSOZWKAA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Fluoro-3-nitrobenzotrifluoride | 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 | 38.05640000000001 | RDKit |
