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4-Fluoronitrobenzene
CAS: 350-46-9 | C6H4FNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
350-46-9
Molecular Formula:
C6H4FNO2
Molecular Weight:
141.101 g/mol
Names and Synonyms:
4-Fluoronitrobenzene
Benzene, 1-fluoro-4-nitro-
1-Fluoro-4-nitrobenzene
p-Nitrofluorobenzene
p-Fluoronitrobenzene
1-Nitro-4-fluorobenzene
4-Fluoronitrobenzene
4-Nitrofluorobenzene
4-Fluoro-1-nitrobenzene
4-Nitro-1-fluorobenzene
4-Nitrophenyl fluoride
NSC 10281
Para-fluoronitrobenzene
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(F)cc1
InChI:
InChI=1S/C6H4FNO2/c7-5-1-3-6(4-2-5)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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 141.101 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.7338999999999998 | RDKit |
| molecular_mass | 141.10 g/mol | Legacy Database |
| density | 1.33 g/cm³ | Legacy Database |
| cas-boiling-point | 206-207 °C None | Legacy Database |
| cas-canonical-smile | O=N(=O)C1=CC=C(F)C=C1 None | Legacy Database |
| cas-density | 1.3300 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H4FNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H None | Legacy Database |
| cas-inchi-key | InChIKey=WFQDTOYDVUWQMS-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 27 °C None | Legacy Database |
| cas-name | 4-Fluoronitrobenzene None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.0544 | RDKit |
