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1-Fluoro-2-Nitrobenzene
CAS: 1493-27-2 | C6H4FNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1493-27-2
Molecular Formula:
C6H4FNO2
Molecular Weight:
141.10099999999997 g/mol
Names and Synonyms:
1-Fluoro-2-Nitrobenzene
3-Fluoro-2-nitrobenzene
4-Fluoro-3-nitrobenzene
NSC 51869
2-Nitro-1-fluorobenzene
2-Fluoro-1-nitrobenzene
2-Nitrofluorobenzene
2-Fluoronitrobenzene
o-Fluoronitrobenzene
o-Nitrofluorobenzene
1-Fluoro-2-nitrobenzene
Benzene, 1-fluoro-2-nitro-
Identifiers:
SMILES:
O=[N+]([O-])c1ccccc1F
InChI:
InChI=1S/C6H4FNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 141.10 g/mol | Legacy Database |
| density | 1.33 g/cm³ | Legacy Database |
| cas-boiling-point | 86-87 °C @ Press: 11 Torr None | Legacy Database |
| cas-canonical-smile | O=N(=O)C=1C=CC=CC1F None | Legacy Database |
| cas-density | 1.3291 g/cm3 @ Temp: 25.00 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H4FNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H None | Legacy Database |
| cas-inchi-key | InChIKey=PWKNBLFSJAVFAB-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -6 °C None | Legacy Database |
| cas-name | 1-Fluoro-2-nitrobenzene None | Legacy Database |
| LogP | 1.7339 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 141.10099999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 141.022606588 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 43.14 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.0544 | RDKit |
