Back to Search
Tetrafluoroterephthalonitrile
CAS: 1835-49-0 | C8F4N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1835-49-0
Molecular Formula:
C8F4N2
Molecular Mass:
200.09 g/mol
Names and Synonyms:
Tetrafluoroterephthalonitrile
1,4-Benzenedicarbonitrile, 2,3,5,6-tetrafluoro-
Terephthalonitrile, tetrafluoro-
2,3,5,6-Tetrafluoro-1,4-benzenedicarbonitrile
Tetrafluoroterephthalonitrile
Diamond 2031
1,4-Dicyanotetrafluorobenzene
2,3,5,6-Tetrafluoroterephthalonitrile
Tetrafluoroterephthalodinitrile
2,3,5,6-Tetrafluoro-1,4-benzodinitrile
1,2,4,5-Tetrafluoro-3,6-dicyanobenzene
NSC 97007
1,4-Dicyano-2,3,5,6-tetrafluorobenzene
2,3,5,6-Tetrafluoro-1,4-dicyanobenzene
2,3,5,6-Tetrafluorophthalonitrile
Identifiers:
SMILES:
N#Cc1c(F)c(F)c(C#N)c(F)c1F
InChI:
InChI=1S/C8F4N2/c9-5-3(1-13)6(10)8(12)4(2-14)7(5)11
Key Properties
Melting Point
198 °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 | 200.09 g/mol | CAS Common Chemistry |
| 200.09399999999997 g/mol | RDKit | |
| 199.99976088 g/mol | RDKit | |
| Canonical SMILES | N#CC1=C(F)C(F)=C(C#N)C(F)=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C8F4N2/c9-5-3(1-13)6(10)8(12)4(2-14)7(5)11 | CAS Common Chemistry |
| InChI Key | InChIKey=PCRSJGWFEMHHEW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 198 °C | CAS Common Chemistry |
| Name | Tetrafluoroterephthalonitrile | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 1.98636 | RDKit |
| Molar Refractivity | 35.704 | RDKit |
