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2-Fluorobenzeneacetonitrile
CAS: 326-62-5 | C8H6FN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
326-62-5
Molecular Formula:
C8H6FN
Molecular Mass:
135.14 g/mol
Names and Synonyms:
2-Fluorobenzeneacetonitrile
Benzeneacetonitrile, 2-fluoro-
Acetonitrile, (o-fluorophenyl)-
2-Fluorobenzeneacetonitrile
o-Fluorobenzyl cyanide
2-Fluorobenzyl cyanide
(2-Fluorophenyl)acetonitrile
o-Fluorophenylacetonitrile
o-Fluorobenzyl nitrile
NSC 88280
2-Fluorobenzylnitrile
2-(2-Fluorophenyl)acetonitrile
Identifiers:
SMILES:
N#CCc1ccccc1F
InChI:
InChI=1S/C8H6FN/c9-8-4-2-1-3-7(8)5-6-10/h1-4H,5H2
Key Properties
Boiling Point
232 °C
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 |
| 135.14099999999996 g/mol | RDKit | |
| 135.048427412 g/mol | RDKit | |
| Boiling Point | 232 °C | CAS Common Chemistry |
| Canonical SMILES | N#CCC=1C=CC=CC1F | CAS Common Chemistry |
| InChI | InChI=1S/C8H6FN/c9-8-4-2-1-3-7(8)5-6-10/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DAVJMKMVLKOQQC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-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 |
