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| CAS No.: | 1109-15-5 |
|---|---|
| Name: | Tris(pentafluorophenyl)borane |
| Molecular Structure: | |
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| Formula: | C18BF15 |
| Molecular Weight: | 511.985 |
| Synonyms: | Tris(perfluorophenyl)boron;Borane,tris(pentafluorophenyl)- (7CI,8CI,9CI);Borane,tris(2,3,4,5,6-pentafluorophenyl)-;Tris(2,3,4,5,6-pentafluorophenyl)borane;Tris(pentafluorophenyl)boron;Tri(pentafluorophenyl)boron;Perfluorotriphenylboron; |
| EINECS: | -0 |
| Density: | 1.707 g/cm3 |
| Melting Point: | 126-131 °C(lit.) |
| Boiling Point: | 327.271 °C at 760 mmHg |
| Flash Point: | 151.728 °C |
| Appearance: | white powder |
| Hazard Symbols: |
 Xn, Xi, T, N, F
|
| Risk Codes: | 36/37/38-25-67-65-50/53-11 |
| Safety: | 60-61-62-45-37/39-26-36 |
| Transport Information: | UN 1268 3/PG 2 |
| PSA: | 0.00000 |
| LogP: | 4.28930 |
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- 344-04-7
bromopentafluorobenzene
- 109-63-7
boron trifluoride diethyl etherate
- 1109-15-5
tris(pentafluorophenyl)borate
| Conditions | Yield |
|---|---|
| Stage #1: bromopentafluorobenzene With magnesium In diethyl ether at 20℃; Stage #2: boron trifluoride diethyl etherate In toluene at 0℃; for 1h; Schlenk technique; Inert atmosphere; Stage #3: In diethyl ether; toluene at 100℃; for 1h; Schlenk technique; Inert atmosphere; | 95% |
| Stage #1: bromopentafluorobenzene With magnesium In diethyl ether for 1h; Reflux; Stage #2: boron trifluoride diethyl etherate In toluene at 100℃; for 1h; | 88% |
| Stage #1: bromopentafluorobenzene With magnesium In diethyl ether at 20℃; for 1h; Inert atmosphere; Stage #2: boron trifluoride diethyl etherate In toluene at 100℃; for 1h; Inert atmosphere; | 88% |
| Conditions | Yield |
|---|---|
| Stage #1: bromopentafluorobenzene With n-butyllithium In hexane at -80℃; for 0.666667h; Stage #2: With boron trichloride In hexane at -80 - 20℃; | 85% |
| Multi-step reaction with 2 steps 1: n-BuLi / light petroleum; hexane / 1 h / -78 °C 2: 48 percent / boron tribromide / light petroleum; hexane / 15 h / Ambient temperature View Scheme | |
| Multi-step reaction with 2 steps 1: magnesium; 1-bromo-butane / dibutyl ether / 2.5 h / 30 °C / Inert atmosphere 2: methyl cyclohexane; dibutyl ether / 2.5 h / 20 - 30 °C / Inert atmosphere View Scheme |
| Conditions | Yield |
|---|---|
| Stage #1: bromopentafluorobenzene With n-butyllithium In hexane at -80℃; for 1h; Inert atmosphere; Schlenk technique; Glovebox; Stage #2: boron trichloride In hexane at -80 - 20℃; for 17h; Inert atmosphere; Schlenk technique; Glovebox; | 84% |
| Stage #1: bromopentafluorobenzene With n-butyllithium In hexane; pentane at -78℃; for 1h; Stage #2: boron trichloride In hexane; pentane at 20℃; | 68% |
| Stage #1: bromopentafluorobenzene With n-butyllithium In hexane at -80℃; for 1.5h; Inert atmosphere; Stage #2: boron trichloride In hexane at -80 - 25℃; Inert atmosphere; | 67% |
| Conditions | Yield |
|---|---|
| In dichloromethane-d2 byproducts: atactic oligopropylene; Zr complex reacted with 15-fold excess of vinyl chloride at 25° for 5 min to produce a dark-red soln.; within 24 h at 25° the soln. turned to yellow; NMR monitoring; intermediates and products detd. by NMR spectra; | A 81% B n/a |
- 1109-15-5
tris(pentafluorophenyl)borate
| Conditions | Yield |
|---|---|
| With boron tribromide In dichloromethane | 80% |
- 109-63-7
boron trifluoride diethyl etherate
- 879-05-0
2,3,4,5,6-pentafluorophenylmagnesium bromide
- 1109-15-5
tris(pentafluorophenyl)borate
| Conditions | Yield |
|---|---|
| 80% |
- 10294-33-4
boron tribromide
- 1109-15-5
tris(pentafluorophenyl)borate
| Conditions | Yield |
|---|---|
| In dichloromethane under N2; soln. of BBr3 (0.33 equiv) in CH2Cl2 added dropwise to soln. of (Cu(C6F5))4(η2-toluene)2 in CH2Cl2 at -78 °C; mixt. stirredat -78 °C for 1 h, allowed to slowly warm to room temp., and sti rred for addnl. 12 h; react. mixt. filtered through fritted glass disk and washed twice with CH2Cl2; all volatiles removed under vac.; crude product purified by high-vac. sublimation at 80 °C; | 80% |
- 10294-33-4
boron tribromide
A
- 1109-15-5
tris(pentafluorophenyl)borate
B
- 1012-83-5
(pentafluoro phenyl) dibromo borane
| Conditions | Yield |
|---|---|
| In toluene under N2; soln. of BBr3 (1.00 equiv) in toluene added to soln. of (Cu(C6F5))4(η2-toluene)2 in toluene at -78 °C; mixt. stirred at -78°C for 1 h and then allowed to gradually warm to room temp.; products not sepd.; product distribution in supernatant estimated by (19)F-NMR spectroscopy; | A 10% B 74% C 16% |
| In toluene under N2; soln. of BBr3 (0.50 equiv) in toluene added to soln. of (Cu(C6F5))4(η2-toluene)2 in toluene at -78 °C; mixt. stirred at -78°C for 1 h and then allowed to gradually warm to room temp.; products not sepd.; product distribution in supernatant estimated by (19)F-NMR spectroscopy; | A 43% B 34% C 23% |
| Conditions | Yield |
|---|---|
| In neat (no solvent) byproducts: propylene; under Ar; mixt. of Ti complex and n-propyl iodide stirred at 20°Cfor several minutes, stored for 24 h; soln. concd., stored at 20°C under Ar for 3 d, crystals sepd. by decantation, dried at 20°C for 2 h under vac., soln. evapd. undervac. to dryness, residue extd. with n-hexane; elem. anal.; | A 70% B 0% C n/a |
- 879-05-0
2,3,4,5,6-pentafluorophenylmagnesium bromide
- 10294-34-5
boron trichloride
- 1109-15-5
tris(pentafluorophenyl)borate
| Conditions | Yield |
|---|---|
| at -15 - 20℃; Temperature; | 63.8% |
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Specification
Tris(pentafluorophenyl)borane is an organic compound with the formula C18BF15, and its systematic name is the same with the product name. With the CAS registry number 1109-15-5, it is also named as Perfluorotriphenylboron. It belongs to the product categories of B (Classes of Boron Compounds); Boranes; BoronAlphabetic; Precursors by Metal; TP - TZ; Vapor Deposition Precursors;organoboron compound. In addition, the molecular weight is 511.98. Its classification code is TSCA Flag P [A commenced PMN (Premanufacture Notice) substance]. This chemical is stable at common pressure and temperature, and it should be sealed and stored in a cool and dry place. Moreover, it should be protected from oxides. It is used to prepare organometallic complexes and polymerization catalysts.
Physical properties of Tris(pentafluorophenyl)borane are: (1)ACD/LogP: 5.905; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 5.91; (4)ACD/LogD (pH 7.4): 5.91; (5)ACD/BCF (pH 5.5): 18096.46; (6)ACD/BCF (pH 7.4): 18096.46; (7)ACD/KOC (pH 5.5): 38830.45; (8)ACD/KOC (pH 7.4): 38830.45; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.455; (13)Molar Refractivity: 81.331 cm3; (14)Molar Volume: 299.916 cm3; (15)Polarizability: 32.242×10-24cm3; (16)Surface Tension: 28.94 dyne/cm; (17)Density: 1.707 g/cm3; (18)Flash Point: 151.728 °C; (19)Enthalpy of Vaporization: 54.693 kJ/mol; (20)Boiling Point: 327.271 °C at 760 mmHg ; (21)Vapour Pressure: 0 mmHg at 25°C.
Preparation: this chemical can be prepared by pentafluorophenyllithium at the ambient temperature. This reaction will need reagent boron tribromide and solvents light petroleum, hexane with the reaction time of 15 hours. The yield is about 48%.
borane.jpeg)
Uses of Tris(pentafluorophenyl)borane: it can be used to produce 2-pentafluorophenyl-1,3-dioxa-2-bora-cyclopenta[b]naphthalene at the temperature of 20 °C. It will need solvent toluene with the reaction time of 2 days. The yield is about 31%.
![Tris(pentafluorophenyl)borane can be used to produce 2-pentafluorophenyl-1,3-dioxa-2-bora-cyclopenta[b]naphthalene at the temperature of 20 °C](/UserFilesUpload/Uses of Tris(pentafluorophenyl)borane.jpeg)
When you are using this chemical, please be cautious about it as the following:
This chemical is toxic if swallowed. If swallowed, it will not induce vomiting, but you need to seek medical advice immediately and show this container or label. It is irritating to eyes, respiratory system and skin and is highly flammable. This substance is very toxic to aquatic organisms as it may cause long-term adverse effects in the aquatic environment. It is harmful as it may cause lung damage if swallowed. Its vapours may cause drowsiness and dizziness. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. You should not breathe dust. When using it, you need to wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible). This material and its container must be disposed of as hazardous waste. You must avoid releasing it to the environment, and you need to refer to special instructions/safety data sheet.
You can still convert the following datas into molecular structure:
(1)SMILES: B(c1c(c(c(c(c1F)F)F)F)F)(c2c(c(c(c(c2F)F)F)F)F)c3c(c(c(c(c3F)F)F)F)F
(2)Std. InChI: InChI=1S/C18BF15/c20-4-1(5(21)11(27)16(32)10(4)26)19(2-6(22)12(28)17(33)13(29)7(2)23)3-8(24)14(30)18(34)15(31)9(3)25
(3)Std. InChIKey: OBAJXDYVZBHCGT-UHFFFAOYSA-N