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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 Mass:
135.14 g/mol
Names and Synonyms:
4-Fluorobenzeneacetonitrile
Benzeneacetonitrile, 4-fluoro-
Acetonitrile, (p-fluorophenyl)-
4-Fluorobenzeneacetonitrile
(p-Fluorophenyl)acetonitrile
p-Fluorobenzyl cyanide
4-Fluorobenzyl cyanide
4-Fluorophenylacetonitrile
p-Fluorobenzeneacetonitrile
p-Fluorobenzyl nitrile
NSC 60739
2-(4-Fluorophenyl)acetonitrile
Identifiers:
SMILES:
N#CCc1ccc(F)cc1
InChI:
InChI=1S/C8H6FN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5H2
Key Properties
Boiling Point
122-123 °C @ Press: 21 Torr
CAS Common Chemistry
Density
1.14 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 | 135.14 g/mol | CAS Common Chemistry |
| 135.141 g/mol | RDKit | |
| 135.048427412 g/mol | RDKit | |
| Density | 1.14 g/cm³ | CAS Common Chemistry |
| 1.139 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 122-123 °C @ Press: 21 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CCC1=CC=C(F)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6FN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JHQBLYITVCBGTO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Fluorobenzeneacetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 1.89178 | RDKit |
| Molar Refractivity | 35.717000000000006 | RDKit |
