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4-Fluoro-1,2-Benzenedicarbonitrile
CAS: 65610-14-2 | C8H3FN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
65610-14-2
Molecular Formula:
C8H3FN2
Molecular Mass:
146.12 g/mol
Names and Synonyms:
4-Fluoro-1,2-Benzenedicarbonitrile
1,2-Benzenedicarbonitrile, 4-fluoro-
4-Fluoro-1,2-benzenedicarbonitrile
4-Fluorophthalonitrile
Identifiers:
SMILES:
N#Cc1ccc(F)cc1C#N
InChI:
InChI=1S/C8H3FN2/c9-8-2-1-6(4-10)7(3-8)5-11/h1-3H
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 | 146.12 g/mol | CAS Common Chemistry |
| 146.124 g/mol | RDKit | |
| 146.028026316 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(F)C=C1C#N | CAS Common Chemistry |
| InChI | InChI=1S/C8H3FN2/c9-8-2-1-6(4-10)7(3-8)5-11/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=QQEKYCCJLSRLEC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Fluoro-1,2-benzenedicarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 47.58 Ų | RDKit |
| LogP | 1.56906 | RDKit |
| Molar Refractivity | 35.83000000000001 | RDKit |
