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Bromopentafluorobenzene
CAS: 344-04-7 | C6BrF5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
344-04-7
Molecular Formula:
C6BrF5
Molecular Mass:
246.96 g/mol
Names and Synonyms:
Bromopentafluorobenzene
Benzene, 1-bromo-2,3,4,5,6-pentafluoro-
Benzene, bromopentafluoro-
1-Bromo-2,3,4,5,6-pentafluorobenzene
Bromoperfluorobenzene
Bromopentafluorobenzene
Pentafluorobromobenzene
Pentafluorophenyl bromide
NSC 21630
Identifiers:
SMILES:
Fc1c(F)c(F)c(Br)c(F)c1F
InChI:
InChI=1S/C6BrF5/c7-1-2(8)4(10)6(12)5(11)3(1)9
Key Properties
Boiling Point
137 °C
CAS Common Chemistry
Melting Point
-31 °C
CAS Common Chemistry
Density
1.95 g/cm³
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 | 246.96 g/mol | CAS Common Chemistry |
| 246.95999999999998 g/mol | RDKit | |
| 245.9103532 g/mol | RDKit | |
| Density | 1.95 g/cm³ | CAS Common Chemistry |
| 1.9503 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Bromopentafluorobenzene | CAS Common Chemistry |
| Boiling Point | 137 °C | CAS Common Chemistry |
| Canonical SMILES | FC=1C(F)=C(F)C(Br)=C(F)C1F | CAS Common Chemistry |
| InChI | InChI=1S/C6BrF5/c7-1-2(8)4(10)6(12)5(11)3(1)9 | CAS Common Chemistry |
| InChI Key | InChIKey=XEKTVXADUPBFOA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -31 °C | CAS Common Chemistry |
| Name | Bromopentafluorobenzene | 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 | 3.1446 | RDKit |
| Molar Refractivity | 33.932 | RDKit |
