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2-Fluoroaniline
CAS: 348-54-9 | C6H6FN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
348-54-9
Molecular Formula:
C6H6FN
Molecular Weight:
111.119 g/mol
Names and Synonyms:
2-Fluoroaniline
Benzenamine, 2-fluoro-
Aniline, o-fluoro-
2-Fluorobenzenamine
o-Fluoroaniline
2-Fluoroaniline
1-Amino-2-fluorobenzene
2-Fluorophenylamine
NSC 10299
Identifiers:
SMILES:
Nc1ccccc1F
InChI:
InChI=1S/C6H6FN/c7-5-3-1-2-4-6(5)8/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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 111.12 g/mol | Legacy Database |
| density | 1.15 g/cm³ | Legacy Database |
| cas-boiling-point | 175 °C None | Legacy Database |
| cas-canonical-smile | FC=1C=CC=CC1N None | Legacy Database |
| cas-density | 1.1476 g/cm3 @ Temp: 25.00 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H6FN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 None | Legacy Database |
| cas-inchi-key | InChIKey=FTZQXOJYPFINKJ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -34.6 °C None | Legacy Database |
| cas-name | 2-Fluoroaniline None | Legacy Database |
| LogP | 1.4079 | RDKit |
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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.8124 | RDKit |
