Back to Search
Fluorobenzene
CAS: 462-06-6 | C6H5F
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
462-06-6
Molecular Formula:
C6H5F
Molecular Weight:
96.10399999999998 g/mol
Names and Synonyms:
Fluorobenzene
Common Name
NSC 68416
Synonym
Monofluorobenzene
Synonym
Phenyl fluoride
Synonym
Fluorobenzene
Synonym
Benzene, fluoro-
Synonym
Identifiers:
SMILES:
Fc1ccccc1
InChI:
InChI=1S/C6H5F/c7-6-4-2-1-3-5-6/h1-5H
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 | 96.10 g/mol | Legacy Database |
| density | 1.05 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Fluorobenzene None | Legacy Database |
| cas-boiling-point | 84.7 °C None | Legacy Database |
| cas-canonical-smile | FC=1C=CC=CC1 None | Legacy Database |
| cas-density | 1.04653 g/cm3 @ Temp: 40 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H5F/c7-6-4-2-1-3-5-6/h1-5H None | Legacy Database |
| cas-inchi-key | InChIKey=PYLWMHQQBFSUBP-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -42.2 °C None | Legacy Database |
| cas-name | Fluorobenzene None | Legacy Database |
| wikipedia-name | Fluorobenzene None | Legacy Database |
| LogP | 1.8256999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 96.10399999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 96.03752838 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 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 | 0.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.399999999999995 | RDKit |