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Basic Information
| CAS No.: | 771-61-9 |
|---|---|
| Name: | Pentafluorophenol |
| Molecular Structure: | |
|
|
|
| Formula: | C6HF5O |
| Molecular Weight: | 184.065 |
| Synonyms: | Phenol,pentafluoro- (6CI,7CI,8CI,9CI);2,3,4,5,6-Pentafluorophenol;Hydroxypentafluorobenzene;NSC 21627;Pentafluorohydroxybenzene;Perfluorophenol; |
| EINECS: | 212-235-8 |
| Density: | 1.689 g/cm3 |
| Melting Point: | 34-36 °C(lit.) |
| Boiling Point: | 146.3 °C at 760 mmHg |
| Flash Point: | 72.2 °C |
| Solubility: | soluble in water |
| Appearance: | white solid |
| Hazard Symbols: |
 Xi, T, C
|
| Risk Codes: | 36/37/38-34-20/21/22-63-43-23/24/25-45 |
| Safety: | 26-36-45-36/37/39-36/37-24/25-23-53 |
| PSA: | 20.23000 |
| LogP: | 2.08770 |
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Synthetic route
- 1256490-52-4
(S)-2-[(2,3,4,5,6-pentafluorophenoxy)phenoxyphosphorylamino]propionic acid isopropyl ester
A
- 56-41-7
L-alanin
B
- 771-61-9
2,3,4,5,6-pentafluorophenol
C
- 108-95-2
phenol
Conditions
| Conditions | Yield |
|---|---|
| With sodium hydroxide In methanol; water at 25 - 60℃; for 4h; Reagent/catalyst; Temperature; Solvent; | A 94.2% B 95.7% C 98.2% |
...Expand
- 848609-02-9
dimethyl pentafluorophenylboronate
- 771-61-9
2,3,4,5,6-pentafluorophenol
Conditions
| Conditions | Yield |
|---|---|
| With dihydrogen peroxide In water; toluene at 10 - 20℃; for 14.08h; | 97.4% |
Conditions
| Conditions | Yield |
|---|---|
| With water; potassium hydroxide at 160℃; under 4500.45 Torr; for 5h; Pressure; Reagent/catalyst; Temperature; | 97% |
| With water; sodium hydroxide at 120 - 125℃; for 2h; Temperature; Reagent/catalyst; Autoclave; | 95% |
| With N,N-didodecylamine; sodium hydroxide In water at 150℃; for 3h; Temperature; Autoclave; | 93.2% |
Conditions
| Conditions | Yield |
|---|---|
| With tetraethoxy orthosilicate; dihydrogen peroxide; cetyltrimethylammonim bromide; copper(II) nitrate In acetonitrile at 65℃; for 3h; Solvent; Reagent/catalyst; Molecular sieve; | 96% |
| Stage #1: Pentafluorobenzene In 1,4-dioxane for 3h; Reflux; Stage #2: With dihydrogen peroxide; cobalt(II) acetate In 1,4-dioxane Reagent/catalyst; Reflux; | 94.9% |
| With sulfolane; potassium hydroxide In water at 120℃; under 6000.6 Torr; for 8h; Autoclave; Inert atmosphere; | 87.3% |
| Multi-step reaction with 3 steps 1.1: aluminum (III) chloride; bromine / 18 h / 45 °C 2.1: magnesium / tetrahydrofuran / 5 h / 40 - 45 °C / Inert atmosphere; Large scale 2.2: 2 h / -5 °C / Inert atmosphere; Large scale 2.3: 0.5 h / Inert atmosphere; Large scale 3.1: dihydrogen peroxide / water; tetrahydrofuran / 3 h / 70 °C View Scheme |
Conditions
| Conditions | Yield |
|---|---|
| With dihydrogen peroxide at 20℃; for 14h; | 95.8% |
| With dihydrogen peroxide at 20℃; for 3h; | 92.6% |
- 267006-38-2
pentafluorophenylboronic acid isopropyl ester
- 771-61-9
2,3,4,5,6-pentafluorophenol
Conditions
| Conditions | Yield |
|---|---|
| With dihydrogen peroxide In water; 1,3,5-trimethyl-benzene at 10 - 20℃; for 16.8h; | 95.7% |
Conditions
| Conditions | Yield |
|---|---|
| With dihydrogen peroxide In ethanol at 40℃; for 0.0466667h; Temperature; Time; Solvent; Inert atmosphere; | 95.2% |
| With dihydrogen peroxide In tetrahydrofuran; water at 70℃; for 3h; Temperature; | 94.1% |
| With dihydrogen peroxide In toluene at 20 - 50℃; for 24h; Temperature; Solvent; Reagent/catalyst; | 85% |
| With dihydrogen peroxide at 20℃; Flow reactor; | 85.8% |
| With dihydrogen peroxide at 10 - 15℃; for 6h; Temperature; | 80% |
- 18595-35-2
2-(2,4-dinitrophenylthio)ethanol
- 1252553-69-7
pentafluorophenyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
A
- 771-61-9
2,3,4,5,6-pentafluorophenol
B
- 1252553-78-8
2-(2,4-dinitrophenylthio)ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
Conditions
| Conditions | Yield |
|---|---|
| With cesium fluoride In tetrahydrofuran for 24h; | A n/a B 90% |
...Expand
Conditions
| Conditions | Yield |
|---|---|
| With copper(I) oxide; sodium carbonate; sodium hydroxide In water at 20 - 140℃; for 5h; Autoclave; | 89% |
| With sulfolane; palladium on activated charcoal; potassium hydroxide In water at 150℃; under 7500.75 Torr; for 10h; Reagent/catalyst; Temperature; Pressure; Autoclave; Inert atmosphere; | 84.7% |
| With potassium hydroxide In ammonia at -33℃; for 2h; | 8.2 mmol |
- 67-56-1
methanol
- 152342-45-5
2,4,5,6-tetrafluoro-3-(pentafluorophenoxy)-6-phenyl-2,4-cyclohexadienone
A
- 771-61-9
2,3,4,5,6-pentafluorophenol
Conditions
| Conditions | Yield |
|---|---|
| at 60℃; for 4h; | A n/a B 86% |
...Expand
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Pentafluorophenol
Chemistry
The molecular formula of Pentafluorophenol(771-61-9) is C6HF5O and its formula weight is 184.06.
The density of Pentafluorophenol(771-61-9) is 1.757 and it has a melting point of 34-36 °C(lit.). The boiling point is 143 °C(lit.). The refractive index is about 1.4270. Its flash point is 162 °F.
The chemical synonyms of Pentafluorophenol(771-61-9) are PFP-OH;PERFLUOROPHENOL;PENTAFLUOROPHENOL;C6F5OH;pentafluoro-pheno;phenol,pentafluoro-;2,3,4,5,6-PENTAFLUOROHYDROXYBENZENE;2,3,4,5,6-PENTAFLUOROPHENOL
The molecular structure of Pentafluorophenol(771-61-9):
The density of Pentafluorophenol(771-61-9) is 1.757 and it has a melting point of 34-36 °C(lit.). The boiling point is 143 °C(lit.). The refractive index is about 1.4270. Its flash point is 162 °F.
The chemical synonyms of Pentafluorophenol(771-61-9) are PFP-OH;PERFLUOROPHENOL;PENTAFLUOROPHENOL;C6F5OH;pentafluoro-pheno;phenol,pentafluoro-;2,3,4,5,6-PENTAFLUOROHYDROXYBENZENE;2,3,4,5,6-PENTAFLUOROPHENOL
The molecular structure of Pentafluorophenol(771-61-9):
Uses
Used as intermediates of medicine, pesticide, liquid crystal materials.
Toxicity Data With Reference
| 1. | scu-rat LD50:322 mg/kg | IZSBAI Izvestiya Sibirskogo Otdeleniya Akademii Nauk S.S.S.R., Seriya Biologomeditsinskikh Nauk. 3 (1965),91. | ||
| 2. | scu-mus LD50:283 mg/kg | IZSBAI Izvestiya Sibirskogo Otdeleniya Akademii Nauk S.S.S.R., Seriya Biologomeditsinskikh Nauk. 3 (1965),91. | ||
| 3. | orl-mam LD50:330 mg/kg | GISAAA Gigiena i Sanitariya. 45 (10)(1980),16. | ||
| 4. | skn-mam LD50:1120 mg/kg | GISAAA Gigiena i Sanitariya. 45 (10)(1980),16. |
Consensus Reports
Reported in EPA TSCA Inventory.
Safety Profile
Poison by ingestion and subcutaneous routes. Moderately toxic by skin contact. When heated to decomposition it emits toxic fumes of F−. See also FLUORIDES.
Hazard Codes Xi,T,C
Risk Statements 36/37/38-34-20/21/22-63-43-23/24/25-45
Safety Statements 26-36-45-36/37/39-36/37-24/25-23-53
RIDADR 2811
WGK Germany 3
RTECS SM6680000
F 3
Hazard Note Toxic/Irritant
TSCA T
HazardClass 8
PackingGroup III
HS Code 29081000
Hazard Codes Xi,T,C
Risk Statements 36/37/38-34-20/21/22-63-43-23/24/25-45
Safety Statements 26-36-45-36/37/39-36/37-24/25-23-53
RIDADR 2811
WGK Germany 3
RTECS SM6680000
F 3
Hazard Note Toxic/Irritant
TSCA T
HazardClass 8
PackingGroup III
HS Code 29081000
Specification
Storage
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
Handling
Wash thoroughly after handling. Use with adequate ventilation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Wash clothing before reuse.
Incompatibilities
Oxidizing agents.
Stability
Stable under normal temperatures and pressures.
Decomposition
Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide, hydrogen fluoride.
Combustion Products
Fire may produce irritating, corrosive and/or toxic gases.
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
Handling
Wash thoroughly after handling. Use with adequate ventilation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Wash clothing before reuse.
Incompatibilities
Oxidizing agents.
Stability
Stable under normal temperatures and pressures.
Decomposition
Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide, hydrogen fluoride.
Combustion Products
Fire may produce irritating, corrosive and/or toxic gases.