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Pentafluoronitrobenzene
CAS: 880-78-4 | C6F5NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
880-78-4
Molecular Formula:
C6F5NO2
Molecular Mass:
213.06 g/mol
Names and Synonyms:
Pentafluoronitrobenzene
Benzene, 1,2,3,4,5-pentafluoro-6-nitro-
Benzene, pentafluoronitro-
1,2,3,4,5-Pentafluoro-6-nitrobenzene
Pentafluoronitrobenzene
Nitropentafluorobenzene
Perfluoronitrobenzene
2,3,4,5,6-Pentafluoronitrobenzene
Identifiers:
SMILES:
O=[N+]([O-])c1c(F)c(F)c(F)c(F)c1F
InChI:
InChI=1S/C6F5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9
Key Properties
Boiling Point
159.5 °C
CAS Common Chemistry
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 | 213.06 g/mol | CAS Common Chemistry |
| 213.06099999999998 g/mol | RDKit | |
| 212.98491934 g/mol | RDKit | |
| Boiling Point | 159.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1C(F)=C(F)C(F)=C(F)C1F | CAS Common Chemistry |
| InChI | InChI=1S/C6F5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9 | CAS Common Chemistry |
| InChI Key | InChIKey=INUOFQAJCYUOJR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pentafluoronitrobenzene | 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 | 2.2903 | RDKit |
| Molar Refractivity | 32.88640000000001 | RDKit |
