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| CAS No.: | 423-55-2 |
|---|---|
| Name: | PERFLUOROOCTYL BROMIDE |
| Molecular Structure: | |
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| Formula: | C8BrF17 |
| Molecular Weight: | 498.965 |
| Synonyms: | Octane,1-bromoheptadecafluoro- (8CI);1-Bromoheptadecafluorooctane;1-Bromoperfluorooctane;AF 0104;AFO 150;FO 6167;Foralkyl Br 8;Imagent;Imagent BP;Oxygent;Oxygent CA;Oxygent HT;PFOB;Perflubron;Perfluoroctylbromide;Perfluorooctyl bromide;n-Perfluorooctyl bromide; |
| EINECS: | 207-028-4 |
| Density: | 1.87 g/cm3 |
| Melting Point: | 6 °C |
| Boiling Point: | 144 °C at 760 mmHg |
| Flash Point: | 40.9 °C |
| Solubility: | Not miscible or difficult to mix in water. |
| Appearance: | clear colorless liquid |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-37/39 |
| PSA: | 0.00000 |
| LogP: | 6.34820 |
| Conditions | Yield |
|---|---|
| 58% | |
| With carbon tetrabromide at 300℃; for 24h; | 40% |
1-iodoheptadecafluorooctane
carbon tetrabromide
sodium sulfite
1-perfluorooctyl bromide
| Conditions | Yield |
|---|---|
| In 1,2-dibromo-3-fluorobenzene; water |
1-iodoheptadecafluorooctane
tetrabutyl phosphonium bromide
1-perfluorooctyl bromide
| Conditions | Yield |
|---|---|
| In water |
1-iodoheptadecafluorooctane
rongalite
A
hydroperfluorooctane
B
1-perfluorooctyl bromide
| Conditions | Yield |
|---|---|
| With sodium hydroxide; sodium bromide In N-methyl-acetamide; water |
perfluoro-n-octylsulfopentafluoride
perfluorooctyl sulfofluorure
bromine
1-perfluorooctyl bromide
| Conditions | Yield |
|---|---|
| 490°C , lead on aluminiumoxide tube filled with nickel turnings; |
| Conditions | Yield |
|---|---|
| at 500°C in aluminiumoxide-tube filled with nickel; |
octanesulfonyl fluoride
1-perfluorooctyl bromide
butyltetramethylene sulfone
1-perfluorooctyl bromide
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The Perfluorooctyl bromide, with the CAS registry number 423-55-2, is also known as 1-Bromoheptadecafluorooctane. It belongs to the product categories of Fluorous Chemistry; Fluorous Solvents; Synthetic Organic Chemistry. Its EINECS registry number is 207-028-4. This chemical's molecular formula is C8BrF17 and molecular weight is 498.96. Its IUPAC name is called 1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane. This chemical's classification codes are Anti-obesity agents; Blood substitute; Central Nervous System Agents; Contrast media; Radiation-sensitizing agents. It is clear colorless liquid.
Physical properties of Perfluorooctyl bromide: (1)ACD/LogP: 8.62; (2) # of Rule of 5 Violations: 1 ; (3)ACD/LogD (pH 5.5): 8.62; (4) ACD/LogD (pH 7.4): 8.62 ; (5)ACD/BCF (pH 5.5): 1000000; (6) ACD/BCF (pH 7.4): 1000000 ; (7)ACD/KOC (pH 5.5): 1168259.25; (8) ACD/KOC (pH 7.4): 1168259.25; (9)#Freely Rotating Bonds: 6; (10)Index of Refraction: 1.296; (11) Molar Refractivity: 49.35 cm3; (12)Molar Volume: 266.7 cm3; (13)Surface Tension: 14.9 dyne/cm; (14) Density: 1.87 g/cm3; (15)Melting Point: 6 °C; (16)Flash Point: 40.9 °C; (17) Enthalpy of Vaporization: 36.53 kJ/mol ; (18)Boiling Point: 144 °C at 760 mmHg; (19) Vapour Pressure: 6.54 mmHg at 25°C.
Uses of Perfluorooctyl bromide: it can be used to produce 8H-heptadecafluoro-octane at temperature of 60 °C. This reaction will need reagent n-Bu3SnH, AIBN and solvent tetrahydrofuran with reaction time of 4 hours. The yield is about 77.5%.
When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C(C(C(C(C(F)(F)Br)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F
(2)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
(3)InChIKey: WTWWXOGTJWMJHI-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 14720mg/kg (14720mg/kg) | Microvascular Research. Vol. 8, Pg. 320, 1974. | |
| mouse | LD50 | unreported | 42500mg/kg (42500mg/kg) | Biomaterials, Artificial Cells, and Artificial Organs. Vol. 16, Pg. 441, 1988. |
