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Molecule
Perfluorooctyl Bromide
CAS: 423-55-2 · C8BrF17
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 423-55-2
- Molecular Formula
- C8BrF17
- Molecular Mass
- 498.96 g/mol
Identifiers
CAS Registry Number
423-55-2
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 Key
WTWWXOGTJWMJHI-UHFFFAOYSA-N
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
Names and Synonyms
- Perfluorooctyl Bromide Common Name
- Oxygent HT Synonym
- Foralkyl Br 8 Synonym
- AF 0104 Synonym
- AFO 150 Synonym
- FO 6167 Synonym
- Octane, 1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro- Synonym
- Octane, 1-bromoheptadecafluoro- Synonym
- 1-Bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane Synonym
- Perfluoroctyl bromide Synonym
- 1-Bromoperfluorooctane Synonym
- Perfluorooctyl bromide Synonym
- Imagent Synonym
- PFOB Synonym
- Perflubron Synonym
- Imagent BP Synonym
- Oxygent Synonym
- Oxygent CA Synonym
- n-Perfluorooctyl bromide Synonym
- 1-Bromoheptadecafluorooctane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 498.96 g/mol | CAS Common Chemistry |
| 498.95799999999997 g/mol | RDKit | |
| 498.958 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 |
| 6.3482 | RDKit | |
| Molar Refractivity | 49.611 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 497.89119184000003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 498.96 g/mol; density = 1.930 g/mL. Edit any field — others recompute live.
