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Perfluorooctyl Bromide
CAS: 423-55-2 | C8BrF17
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
423-55-2
Molecular Formula:
C8BrF17
Molecular Mass:
498.96 g/mol
Names and Synonyms:
Perfluorooctyl Bromide
Oxygent HT
Foralkyl Br 8
AF 0104
AFO 150
FO 6167
Octane, 1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-
Octane, 1-bromoheptadecafluoro-
1-Bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane
Perfluoroctyl bromide
1-Bromoperfluorooctane
Perfluorooctyl bromide
Imagent
PFOB
Perflubron
Imagent BP
Oxygent
Oxygent CA
n-Perfluorooctyl bromide
1-Bromoheptadecafluorooctane
Identifiers:
SMILES:
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br
InChI:
InChI=1S/C8BrF17/c9-7(22,23)5(18,19)3(14,15)1(10,11)2(12,13)4(16,17)6(20,21)8(24,25)26
Key Properties
Boiling Point
141 °C
CAS Common Chemistry
Melting Point
<25 °C
CAS Common Chemistry
Density
1.93 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 | 498.96 g/mol | CAS Common Chemistry |
| 498.95799999999997 g/mol | RDKit | |
| 497.89119184000003 g/mol | RDKit | |
| Density | 1.93 g/cm³ | CAS Common Chemistry |
| 1.93 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 141 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br | CAS Common Chemistry |
| InChI | InChI=1S/C8BrF17/c9-7(22,23)5(18,19)3(14,15)1(10,11)2(12,13)4(16,17)6(20,21)8(24,25)26 | CAS Common Chemistry |
| InChI Key | InChIKey=WTWWXOGTJWMJHI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Perfluorooctyl bromide | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 6.348200000000002 | RDKit |
| Molar Refractivity | 49.611 | RDKit |
