Back to Search
4-Fluoroaniline
CAS: 371-40-4 | C6H6FN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
371-40-4
Molecular Formula:
C6H6FN
Molecular Weight:
111.119 g/mol
Names and Synonyms:
4-Fluoroaniline
4-Fluoro-1-benzenamine
NSC 579
4-Fluorophenylamine
1-Amino-4-fluorobenzene
p-Fluorophenylamine
4-Fluoroaniline
p-Fluoroaniline
4-Fluorobenzenamine
Aniline, p-fluoro-
Benzenamine, 4-fluoro-
Identifiers:
SMILES:
Nc1ccc(F)cc1
InChI:
InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2
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 | 111.119 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 111.048427412 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.02 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.4079 | RDKit |
| molecular_mass | 111.12 g/mol | Legacy Database |
| density | 1.17 g/cm³ | Legacy Database |
| cas-boiling-point | 188 °C None | Legacy Database |
| cas-canonical-smile | FC1=CC=C(N)C=C1 None | Legacy Database |
| cas-density | 1.1725 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 None | Legacy Database |
| cas-inchi-key | InChIKey=KRZCOLNOCZKSDF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -1.9 °C None | Legacy Database |
| cas-name | 4-Fluoroaniline None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.8124 | RDKit |
