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Molecule
1,2-Dibromo-4,5-Difluorobenzene
CAS: 64695-78-9 · C6H2Br2F2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 64695-78-9
- Molecular Formula
- C6H2Br2F2
- Molecular Mass
- 271.89 g/mol
Identifiers
CAS Registry Number
64695-78-9
SMILES
Fc1cc(Br)c(Br)cc1F
InChI Key
JTEZQWOKRHOKDG-UHFFFAOYSA-N
InChI
InChI=1S/C6H2Br2F2/c7-3-1-5(9)6(10)2-4(3)8/h1-2H
Names and Synonyms
- 1,2-Dibromo-4,5-Difluorobenzene Synonym
- Benzene, 1,2-dibromo-4,5-difluoro- Synonym
- 1,2-Dibromo-4,5-difluorobenzene Synonym
- 1,2-Difluoro-4,5-dibromobenzene Synonym
- NSC 10239 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 271.89 g/mol | CAS Common Chemistry |
| 271.88599999999997 g/mol | RDKit | |
| 271.886 g/mol | RDKit | |
| Canonical SMILES | FC=1C=C(Br)C(Br)=CC1F | CAS Common Chemistry |
| InChI | InChI=1S/C6H2Br2F2/c7-3-1-5(9)6(10)2-4(3)8/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=JTEZQWOKRHOKDG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,2-Dibromo-4,5-difluorobenzene | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 3.4898000000000007 | RDKit |
| 3.4898 | RDKit | |
| 3.36 | chempirical lib | |
| Molar Refractivity | 41.757999999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 269.849130704 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 271.89 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H2Br2F2.
