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Molecule
4,4′-Dibromooctafluorobiphenyl
CAS: 10386-84-2 · C12Br2F8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10386-84-2
- Molecular Formula
- C12Br2F8
- Molecular Mass
- 455.92 g/mol
Identifiers
CAS Registry Number
10386-84-2
SMILES
Fc1c(F)c(-c2c(F)c(F)c(Br)c(F)c2F)c(F)c(F)c1Br
InChI Key
YXLMNFVUNLCJJY-UHFFFAOYSA-N
InChI
InChI=1S/C12Br2F8/c13-3-9(19)5(15)1(6(16)10(3)20)2-7(17)11(21)4(14)12(22)8(2)18
Names and Synonyms
- 4,4′-Dibromooctafluorobiphenyl Synonym
- 1,1′-Biphenyl, 4,4′-dibromo-2,2′,3,3′,5,5′,6,6′-octafluoro- Synonym
- Biphenyl, 4,4′-dibromooctafluoro- Synonym
- Biphenyl, 4,4′-dibromo-2,2′,3,3′,5,5′,6,6′-octafluoro- Synonym
- 4,4′-Dibromo-2,2′,3,3′,5,5′,6,6′-octafluoro-1,1′-biphenyl Synonym
- 4,4′-Dibromooctafluorobiphenyl Synonym
- NSC 96908 Synonym
- 1-Bromo-4-(4-bromo-2,3,5,6-tetrafluorophenyl)-2,3,5,6-tetrafluorobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 455.92 g/mol | CAS Common Chemistry |
| 455.92400000000004 g/mol | RDKit | |
| 455.924 g/mol | RDKit | |
| Canonical SMILES | FC1=C(F)C(=C(F)C(F)=C1Br)C2=C(F)C(F)=C(Br)C(F)=C2F | CAS Common Chemistry |
| InChI | InChI=1S/C12Br2F8/c13-3-9(19)5(15)1(6(16)10(3)20)2-7(17)11(21)4(14)12(22)8(2)18 | CAS Common Chemistry |
| InChI Key | InChIKey=YXLMNFVUNLCJJY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4,4′-Dibromooctafluorobiphenyl | CAS Common Chemistry |
| Heavy Atom Count | 22 | 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 | 5.991400000000001 | RDKit |
| 5.9914 | RDKit | |
| 6.12 | chempirical lib | |
| Molar Refractivity | 66.94199999999998 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 453.82389996000006 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
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MW = 455.92 g/mol. Edit any field — others recompute live.
