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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 Mass:
121.11 g/mol
Names and Synonyms:
4-Fluorobenzonitrile
4-Fluorobenzonitrile
Benzonitrile, 4-fluoro-
Benzonitrile, p-fluoro-
p-Fluorobenzonitrile
p-Cyanofluorobenzene
1-Cyano-4-fluorobenzene
4-Fluorocyanobenzene
4-Cyanofluorobenzene
p-Fluorophenyl cyanide
NSC 88330
Para-fluorobenzonitrile
Identifiers:
SMILES:
N#Cc1ccc(F)cc1
InChI:
InChI=1S/C7H4FN/c8-7-3-1-6(5-9)2-4-7/h1-4H
Key Properties
Boiling Point
188.8 °C
CAS Common Chemistry
Melting Point
34.8 °C
CAS Common Chemistry
Density
1.32 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 | 121.11 g/mol | CAS Common Chemistry |
| 121.11399999999998 g/mol | RDKit | |
| 121.032777348 g/mol | RDKit | |
| Density | 1.32 g/cm³ | CAS Common Chemistry |
| 1.32 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 188.8 °C | CAS Common Chemistry |
| Canonical SMILES | N#CC1=CC=C(F)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4FN/c8-7-3-1-6(5-9)2-4-7/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=AEKVBBNGWBBYLL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 34.8 °C | CAS Common Chemistry |
| Name | 4-Fluorobenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 1.6973799999999999 | RDKit |
| Molar Refractivity | 31.115 | RDKit |
