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4-Fluorobenzeneacetonitrile
CAS: 459-22-3 | C8H6FN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
459-22-3
Molecular Formula:
C8H6FN
Molecular Weight:
135.141 g/mol
Names and Synonyms:
4-Fluorobenzeneacetonitrile
2-(4-Fluorophenyl)acetonitrile
NSC 60739
p-Fluorobenzyl nitrile
p-Fluorobenzeneacetonitrile
4-Fluorophenylacetonitrile
4-Fluorobenzyl cyanide
p-Fluorobenzyl cyanide
(p-Fluorophenyl)acetonitrile
4-Fluorobenzeneacetonitrile
Acetonitrile, (p-fluorophenyl)-
Benzeneacetonitrile, 4-fluoro-
Identifiers:
SMILES:
N#CCc1ccc(F)cc1
InChI:
InChI=1S/C8H6FN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5H2
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 | 135.14 g/mol | Legacy Database |
| density | 1.14 g/cm³ | Legacy Database |
| cas-boiling-point | 122-123 °C @ Press: 21 Torr None | Legacy Database |
| cas-canonical-smile | N#CCC1=CC=C(F)C=C1 None | Legacy Database |
| cas-density | 1.139 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H6FN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5H2 None | Legacy Database |
| cas-inchi-key | InChIKey=JHQBLYITVCBGTO-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 4-Fluorobenzeneacetonitrile None | Legacy Database |
| LogP | 1.89178 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 135.141 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 135.048427412 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 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 | 35.717000000000006 | RDKit |
