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Molecule
3,4,5,6-Tetrafluoro-1,2-Benzenedicarbonitrile
CAS: 1835-65-0 · C8F4N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1835-65-0
- Molecular Formula
- C8F4N2
- Molecular Mass
- 200.09 g/mol
Identifiers
CAS Registry Number
1835-65-0
SMILES
N#Cc1c(F)c(F)c(F)c(F)c1C#N
InChI Key
OFLRJMBSWDXSPG-UHFFFAOYSA-N
InChI
InChI=1S/C8F4N2/c9-5-3(1-13)4(2-14)6(10)8(12)7(5)11
Names and Synonyms
- 3,4,5,6-Tetrafluoro-1,2-Benzenedicarbonitrile Systematic Name
- 1,2-Benzenedicarbonitrile, 3,4,5,6-tetrafluoro- Synonym
- Phthalonitrile, tetrafluoro- Synonym
- 3,4,5,6-Tetrafluoro-1,2-benzenedicarbonitrile Synonym
- Tetrafluorophthalonitrile Synonym
- 1,2-Dicyanotetrafluorobenzene Synonym
- 3,4,5,6-Tetrafluorophthalodinitrile Synonym
- 3,4,5,6-Tetrafluorophthalonitrile Synonym
- 1,2-Dicyano-3,4,5,6-tetrafluorobenzene Synonym
- 3,4,5,6-Tetrafluoro-1,2-dicyanobenzene Synonym
- Perfluorophthalonitrile Synonym
- Tetrafluoro-1,2-dicyanobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.09 g/mol | CAS Common Chemistry |
| 200.09399999999997 g/mol | RDKit | |
| 200.094 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C(F)=C(F)C(F)=C(F)C1C#N | CAS Common Chemistry |
| InChI | InChI=1S/C8F4N2/c9-5-3(1-13)4(2-14)6(10)8(12)7(5)11 | CAS Common Chemistry |
| InChI Key | InChIKey=OFLRJMBSWDXSPG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 83 °C | CAS Common Chemistry |
| Name | 3,4,5,6-Tetrafluoro-1,2-benzenedicarbonitrile | 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 | 1.9863600000000001 | RDKit |
| 1.9864 | RDKit | |
| Molar Refractivity | 35.70400000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 199.99976088 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 200.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8F4N2.
