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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 Mass:
111.12 g/mol
Names and Synonyms:
4-Fluoroaniline
Benzenamine, 4-fluoro-
Aniline, p-fluoro-
4-Fluorobenzenamine
p-Fluoroaniline
4-Fluoroaniline
p-Fluorophenylamine
1-Amino-4-fluorobenzene
4-Fluorophenylamine
NSC 579
4-Fluoro-1-benzenamine
Identifiers:
SMILES:
Nc1ccc(F)cc1
InChI:
InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2
Key Properties
Boiling Point
188 °C
CAS Common Chemistry
Melting Point
-1.9 °C
CAS Common Chemistry
Density
1.17 g/cm³
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 | 111.12 g/mol | CAS Common Chemistry |
| 111.119 g/mol | RDKit | |
| 111.048427412 g/mol | RDKit | |
| Density | 1.17 g/cm³ | CAS Common Chemistry |
| 1.1725 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 188 °C | CAS Common Chemistry |
| Canonical SMILES | FC1=CC=C(N)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KRZCOLNOCZKSDF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -1.9 °C | CAS Common Chemistry |
| Name | 4-Fluoroaniline | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 1.4079 | RDKit |
| Molar Refractivity | 30.8124 | RDKit |
