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2,2′,3,3′,5,5′,6,6′-Octafluoro-1,1′-Biphenyl
CAS: 3883-86-1 | C12H2F8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3883-86-1
Molecular Formula:
C12H2F8
Molecular Mass:
298.13 g/mol
Names and Synonyms:
2,2′,3,3′,5,5′,6,6′-Octafluoro-1,1′-Biphenyl
1,1′-Biphenyl, 2,2′,3,3′,5,5′,6,6′-octafluoro-
Biphenyl, 2,2′,3,3′,5,5′,6,6′-octafluoro-
2,2′,3,3′,5,5′,6,6′-Octafluoro-1,1′-biphenyl
2,2′,3,3′,5,5′,6,6′-Octafluorobiphenyl
NSC 96909
2,3,5,6,2′,3′,5′,6′-Octafluorobiphenyl
1,2,4,5-Tetrafluoro-3-(2,3,5,6-tetrafluorophenyl)benzene
Identifiers:
SMILES:
Fc1cc(F)c(F)c(-c2c(F)c(F)cc(F)c2F)c1F
InChI:
InChI=1S/C12H2F8/c13-3-1-4(14)10(18)7(9(3)17)8-11(19)5(15)2-6(16)12(8)20/h1-2H
Key Properties
Melting Point
85 °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 | 298.13 g/mol | CAS Common Chemistry |
| 298.132 g/mol | RDKit | |
| 298.002875824 g/mol | RDKit | |
| Canonical SMILES | FC=1C=C(F)C(F)=C(C1F)C=2C(F)=C(F)C=C(F)C2F | CAS Common Chemistry |
| InChI | InChI=1S/C12H2F8/c13-3-1-4(14)10(18)7(9(3)17)8-11(19)5(15)2-6(16)12(8)20/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=QWCHHUZAAGRHDB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 85 °C | CAS Common Chemistry |
| Name | 2,2′,3,3′,5,5′,6,6′-Octafluoro-1,1′-biphenyl | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.4664 | RDKit |
| Molar Refractivity | 51.541999999999994 | RDKit |
