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Molecule
4-Fluorobenzeneacetonitrile
CAS: 459-22-3 · C8H6FN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 459-22-3
- Molecular Formula
- C8H6FN
- Molecular Mass
- 135.14 g/mol
Identifiers
CAS Registry Number
459-22-3
SMILES
N#CCc1ccc(F)cc1
InChI Key
JHQBLYITVCBGTO-UHFFFAOYSA-N
InChI
InChI=1S/C8H6FN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5H2
Names and Synonyms
- 4-Fluorobenzeneacetonitrile Systematic Name
- Benzeneacetonitrile, 4-fluoro- Synonym
- Acetonitrile, (p-fluorophenyl)- Synonym
- 4-Fluorobenzeneacetonitrile Synonym
- (p-Fluorophenyl)acetonitrile Synonym
- p-Fluorobenzyl cyanide Synonym
- 4-Fluorobenzyl cyanide Synonym
- 4-Fluorophenylacetonitrile Synonym
- p-Fluorobenzeneacetonitrile Synonym
- p-Fluorobenzyl nitrile Synonym
- NSC 60739 Synonym
- 2-(4-Fluorophenyl)acetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.14 g/mol | CAS Common Chemistry |
| 135.141 g/mol | RDKit | |
| Density | 1.14 g/cm³ | CAS Common Chemistry |
| 1.139 g/cm3 @ 20 °C | 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 |
| 1.8918 | RDKit | |
| Molar Refractivity | 35.717000000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 135.048427412 g/mol | RDKit |
| Boiling Point | 122-123 °C @ 21 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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.
External Resources
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MW = 135.14 g/mol; density = 1.140 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6FN.
