Back to Search
4-Fluorobenzonitrile
CAS: 1194-02-1 | C7H4FN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1194-02-1
Molecular Formula:
C7H4FN
Molecular Weight:
121.11399999999998 g/mol
Names and Synonyms:
4-Fluorobenzonitrile
Para-fluorobenzonitrile
NSC 88330
p-Fluorophenyl cyanide
4-Cyanofluorobenzene
4-Fluorocyanobenzene
1-Cyano-4-fluorobenzene
p-Cyanofluorobenzene
p-Fluorobenzonitrile
Benzonitrile, p-fluoro-
Benzonitrile, 4-fluoro-
4-Fluorobenzonitrile
Identifiers:
SMILES:
N#Cc1ccc(F)cc1
InChI:
InChI=1S/C7H4FN/c8-7-3-1-6(5-9)2-4-7/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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 121.11 g/mol | Legacy Database |
| density | 1.32 g/cm³ | Legacy Database |
| cas-boiling-point | 188.8 °C None | Legacy Database |
| cas-canonical-smile | N#CC1=CC=C(F)C=C1 None | Legacy Database |
| cas-density | 1.32 g/cm3 None | Legacy Database |
| LogP | 1.6973799999999999 | RDKit |
| cas-inchi | InChI=1S/C7H4FN/c8-7-3-1-6(5-9)2-4-7/h1-4H None | Legacy Database |
| cas-inchi-key | InChIKey=AEKVBBNGWBBYLL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 34.8 °C None | Legacy Database |
| cas-name | 4-Fluorobenzonitrile None | Legacy Database |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 121.11399999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 121.032777348 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 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 | 23.79 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.115 | RDKit |
