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2-Fluoro-5-Nitrobenzotrifluoride
CAS: 400-74-8 | C7H3F4NO2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
400-74-8
Molecular Formula:
C7H3F4NO2
Molecular Mass:
209.10 g/mol
Names and Synonyms:
2-Fluoro-5-Nitrobenzotrifluoride
Benzene, 1-fluoro-4-nitro-2-(trifluoromethyl)-
Toluene, α,α,α,2-tetrafluoro-5-nitro-
1-Fluoro-4-nitro-2-(trifluoromethyl)benzene
3-(Trifluoromethyl)-4-fluoronitrobenzene
2-Fluoro-5-nitrobenzotrifluoride
2-Fluoro-5-nitro-1-(trifluoromethyl)benzene
5-Nitro-2-fluorobenzotrifluoride
1-Fluoro-4-nitro-2-trifluoromethylbenzene
4-Fluoro-3-trifluoromethylnitrobenzene
NSC 10302
4-Fluoro-3-trifluoromethyl-1-nitrobenzene
4-Nitro-2-(trifluoromethyl)fluorobenzene
1-Fluoro-2-(trifluoromethyl)-4-nitrobenzene
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(F)c(C(F)(F)F)c1
InChI:
InChI=1S/C7H3F4NO2/c8-6-2-1-4(12(13)14)3-5(6)7(9,10)11/h1-3H
Key Properties
Boiling Point
105-110 °C @ Press: 25 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
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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 |
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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 | 105-110 °C @ Press: 25 Torr | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=C(F)C(=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H3F4NO2/c8-6-2-1-4(12(13)14)3-5(6)7(9,10)11/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=DNTHMWUMRGOJRY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Fluoro-5-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 | 2.752700000000001 | RDKit |
| Molar Refractivity | 38.05640000000001 | RDKit |
