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Molecule
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
Identifiers
CAS Registry Number
3883-86-1
SMILES
Fc1cc(F)c(F)c(-c2c(F)c(F)cc(F)c2F)c1F
InChI Key
QWCHHUZAAGRHDB-UHFFFAOYSA-N
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
Names and Synonyms
- 2,2′,3,3′,5,5′,6,6′-Octafluoro-1,1′-Biphenyl Synonym
- 1,1′-Biphenyl, 2,2′,3,3′,5,5′,6,6′-octafluoro- Synonym
- Biphenyl, 2,2′,3,3′,5,5′,6,6′-octafluoro- Synonym
- 2,2′,3,3′,5,5′,6,6′-Octafluoro-1,1′-biphenyl Synonym
- 2,2′,3,3′,5,5′,6,6′-Octafluorobiphenyl Synonym
- NSC 96909 Synonym
- 2,3,5,6,2′,3′,5′,6′-Octafluorobiphenyl Synonym
- 1,2,4,5-Tetrafluoro-3-(2,3,5,6-tetrafluorophenyl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 298.13 g/mol | CAS Common Chemistry |
| 298.132 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 |
| 4.6 | chempirical lib | |
| Molar Refractivity | 51.541999999999994 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 298.002875824 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 298.13 g/mol. Edit any field — others recompute live.
