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Molecule
1-Bromo-2,3,4,5-Tetrafluorobenzene
CAS: 1074-91-5 · C6HBrF4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1074-91-5
- Molecular Formula
- C6HBrF4
- Molecular Mass
- 228.97 g/mol
Identifiers
CAS Registry Number
1074-91-5
SMILES
Fc1cc(Br)c(F)c(F)c1F
InChI Key
BUYSIDPAOVWMQX-UHFFFAOYSA-N
InChI
InChI=1S/C6HBrF4/c7-2-1-3(8)5(10)6(11)4(2)9/h1H
Names and Synonyms
- 1-Bromo-2,3,4,5-Tetrafluorobenzene Systematic Name
- Benzene, 1-bromo-2,3,4,5-tetrafluoro- Synonym
- 1-Bromo-2,3,4,5-tetrafluorobenzene Synonym
- 2,3,4,5-Tetrafluorophenyl bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.97 g/mol | CAS Common Chemistry |
| 228.96999999999994 g/mol | RDKit | |
| Canonical SMILES | FC=1C=C(Br)C(F)=C(F)C1F | CAS Common Chemistry |
| InChI | InChI=1S/C6HBrF4/c7-2-1-3(8)5(10)6(11)4(2)9/h1H | CAS Common Chemistry |
| InChI Key | InChIKey=BUYSIDPAOVWMQX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 149-150 °C | CAS Common Chemistry |
| Name | 1-Bromo-2,3,4,5-tetrafluorobenzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 3.0054999999999996 | RDKit |
| 3.0055 | RDKit | |
| 3.18 | chempirical lib | |
| Molar Refractivity | 33.974000000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 227.919775012 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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 = 228.97 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6HBrF4.
