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1-Nitro-2-(1,1,2,2-Tetrafluoroethoxy)Benzene
CAS: 28202-31-5 | C8H5F4NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
28202-31-5
Molecular Formula:
C8H5F4NO3
Molecular Mass:
239.12 g/mol
Names and Synonyms:
1-Nitro-2-(1,1,2,2-Tetrafluoroethoxy)Benzene
Benzene, 1-nitro-2-(1,1,2,2-tetrafluoroethoxy)-
Phenetole, α,α,β,β-tetrafluoro-o-nitro-
1-Nitro-2-(1,1,2,2-tetrafluoroethoxy)benzene
2-(1,1,2,2-Tetrafluoroethoxy)nitrobenzene
Identifiers:
SMILES:
O=[N+]([O-])c1ccccc1OC(F)(F)C(F)F
InChI:
InChI=1S/C8H5F4NO3/c9-7(10)8(11,12)16-6-4-2-1-3-5(6)13(14)15/h1-4,7H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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 | 239.12 g/mol | CAS Common Chemistry |
| 239.12399999999994 g/mol | RDKit | |
| 239.0205559 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=CC=CC1OC(F)(F)C(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H5F4NO3/c9-7(10)8(11,12)16-6-4-2-1-3-5(6)13(14)15/h1-4,7H | CAS Common Chemistry |
| InChI Key | InChIKey=NZPNQVWBJNSDMV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Nitro-2-(1,1,2,2-tetrafluoroethoxy)benzene | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.370000000000005 Ų | RDKit |
| LogP | 2.831500000000001 | RDKit |
| Molar Refractivity | 44.6754 | RDKit |
