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Molecule
1,3-Dibromo-2,4,5,6-Tetrafluorobenzene
CAS: 1559-87-1 · C6Br2F4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1559-87-1
- Molecular Formula
- C6Br2F4
- Molecular Mass
- 307.87 g/mol
Identifiers
CAS Registry Number
1559-87-1
SMILES
Fc1c(F)c(Br)c(F)c(Br)c1F
InChI Key
UCWKDDQEZQRGDR-UHFFFAOYSA-N
InChI
InChI=1S/C6Br2F4/c7-1-3(9)2(8)5(11)6(12)4(1)10
Names and Synonyms
- 1,3-Dibromo-2,4,5,6-Tetrafluorobenzene Synonym
- Benzene, 1,3-dibromo-2,4,5,6-tetrafluoro- Synonym
- Benzene, 1,3-dibromotetrafluoro- Synonym
- 1,3-Dibromo-2,4,5,6-tetrafluorobenzene Synonym
- 1,3-Dibromotetrafluorobenzene Synonym
- m-Dibromoperfluorobenzene Synonym
- m-Dibromotetrafluorobenzene Synonym
- NSC 96999 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 | |
| Canonical SMILES | FC=1C(F)=C(Br)C(F)=C(Br)C1F | CAS Common Chemistry |
| InChI | InChI=1S/C6Br2F4/c7-1-3(9)2(8)5(11)6(12)4(1)10 | CAS Common Chemistry |
| InChI Key | InChIKey=UCWKDDQEZQRGDR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 5-7 °C | CAS Common Chemistry |
| Name | 1,3-Dibromo-2,4,5,6-tetrafluorobenzene | 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 | 3.768 | 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 |
| Boiling Point | 86-88 °C @ 18 Torr | CAS Common Chemistry |
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.
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MW = 307.87 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6Br2F4.
