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1-Bromo-2,3,4,5-Tetrafluorobenzene
CAS: 1074-91-5 | C6HBrF4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1074-91-5
Molecular Formula:
C6HBrF4
Molecular Mass:
228.97 g/mol
Names and Synonyms:
1-Bromo-2,3,4,5-Tetrafluorobenzene
Benzene, 1-bromo-2,3,4,5-tetrafluoro-
1-Bromo-2,3,4,5-tetrafluorobenzene
2,3,4,5-Tetrafluorophenyl bromide
Identifiers:
SMILES:
Fc1cc(Br)c(F)c(F)c1F
InChI:
InChI=1S/C6HBrF4/c7-2-1-3(8)5(10)6(11)4(2)9/h1H
Key Properties
Melting Point
149-150 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.97 g/mol | CAS Common Chemistry |
| 228.96999999999994 g/mol | RDKit | |
| 227.919775012 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 |
| Molar Refractivity | 33.974000000000004 | RDKit |
