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Molecule
1,2-Dibromotetrafluorobenzene
CAS: 827-08-7 · C6Br2F4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 827-08-7
- Molecular Formula
- C6Br2F4
- Molecular Mass
- 307.87 g/mol
Identifiers
CAS Registry Number
827-08-7
SMILES
Fc1c(F)c(F)c(Br)c(Br)c1F
InChI Key
IPLUWQPTPKNBRD-UHFFFAOYSA-N
InChI
InChI=1S/C6Br2F4/c7-1-2(8)4(10)6(12)5(11)3(1)9
Names and Synonyms
- 1,2-Dibromotetrafluorobenzene Synonym
- Benzene, 1,2-dibromo-3,4,5,6-tetrafluoro- Synonym
- Benzene, 1,2-dibromotetrafluoro- Synonym
- 1,2-Dibromo-3,4,5,6-tetrafluorobenzene Synonym
- 1,2-Dibromoperfluorobenzene Synonym
- 1,2-Dibromotetrafluorobenzene Synonym
- o-Dibromoperfluorobenzene Synonym
- NSC 88296 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 307.87 g/mol | CAS Common Chemistry |
| 307.866 g/mol | RDKit | |
| Boiling Point | 198 °C | CAS Common Chemistry |
| Canonical SMILES | FC=1C(F)=C(F)C(Br)=C(Br)C1F | CAS Common Chemistry |
| InChI | InChI=1S/C6Br2F4/c7-1-2(8)4(10)6(12)5(11)3(1)9 | CAS Common Chemistry |
| InChI Key | InChIKey=IPLUWQPTPKNBRD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 12 °C | CAS Common Chemistry |
| Name | 1,2-Dibromotetrafluorobenzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.7680000000000002 | RDKit |
| 3.768 | RDKit | |
| 3.94 | chempirical lib | |
| Molar Refractivity | 41.67399999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 305.83028708 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 307.87 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6Br2F4.
