4-(Trifluoromethoxy)phenol
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4-(Trifluoromethoxy)phenol
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CAS No:
828-27-3
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Formula:
C7H5F3O2
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Chemical Name:
4-(Trifluoromethoxy)phenol
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Synonyms:
Phenol,4-(trifluoromethoxy)-;Phenol,p-(trifluoromethoxy)-;4-(Trifluoromethoxy)phenol;p-(Trifluoromethoxy)phenol
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CAS No:
Characteristics
29.5
2.6
clear brown liquid
1.4±0.1 g/cm3
17-18°C
90 °C @ Press: 4.5 Torr
86.1±0.0 °C
1.462
Keep away from heat, sparks, and flame. Keep away from sources of ignition. Do not store in direct sunlight. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Do not expose to air. Store prot
Safety Information
III
6.1
2927
2
R20/21/22;R36/37/38
S26-S27-S36/37/39
Xn:Harmful;
Stable at room temperature in closed containers under normal storage and handling conditions.
P261-P280-P305 + P351 + P338
H302-H312-H315-H319-H332-H335
|Danger|H301 (14.29%): Toxic if swallowed [Danger Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P310, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P310, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 82 companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
4-(Trifluoromethoxy)phenol Use and Manufacturing
General procedure: In atypical procedure, a flask containing phenylboronic acid (100 mg, 0.82 mmol) was taken and to it were added 10 mol percent of iron(III) oxide photocatalyst(13.1 mg) and tetrahydrofuran (2 ml). The reaction mixture was kept for stirring under diffused sunlight in ordinary open flask until the starting material is consumed on TLC. Quenched with water after completion and the catalyst was filtered off, the filtrate was concentrated in vacuo. The crudeproduct was purified on silica (100–200 mesh) column chromatography (15percentethylacetate/hexane) to offer 73.2 mg (in 95percent yield) of pure crystalline phenol.General procedure: In a typical procedure, a flask containing phenylboronic acid (100 mg, 0.82 mmol) was taken and to it were added 10 mol percent of iron(III) oxide photocatalyst(13.1 mg) and tetrahydrofuran (2 ml). The reaction mixture was kept for stirring under diffused sunlight in ordinary open flask until the starting material is consumed on TLC. Quenched with water after completion and the catalyst was filtered off, the filtrate was concentrated in vacuo. The crude product was purified on silica (100–200 mesh) column chromatography (15percentethylacetate/hexane) to offer 73.2 mg (in 95percent yield) of pure crystalline phenol.General procedure: A mixture of 1, 4-benzoquinone (32.4 mg, 0.3 mmol), boronic acid 1 (1 mmol), and KOH (168 mg, 3.0 mmol) in HA 25 mL reaction flask was charged with hydrazine hydrate (0.25 mmol)Ferric chloride (0.01 mmol), 4-trifluoromethoxy phenylboronic acid pinacol ester (0.5mmol), Potassium carbonate (2.0 mmol)And polyethylene glycol-400 (2.0 g).The mixture was reacted at 150 ° C until the reaction was complete.The reaction mixture was cooled to room temperature, The product was isolated by column chromatography after evaporation of the solvent under reduced pressure. The yield was 96percent.The 4-(trifloromethoxy) aniline (75 g) was diazotized in 9N H2S04 (750 mL) and aqueous NaNO2 (31 g in 62 mL water) solution at temperature below 5°C.The formed diazonium saltwas decomposed in boiling 9N H2S04 solution (750 mL)at 110°C for 2hrs. The reaction mixture was cooled to 25°C. The bottom layer ofreaction mixture was separated. The remaining reaction mixture was extracted with dichloromethane. All organic layers were combined, dried over Na2SO4, filtered and evaporated to obtain the title compound.Yield: 50 gPurity: 99.5percent
Intermediates of Liquid Crystals
Computed Properties
Molecular Weight:178.11
XLogP3:2.6
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:1
Exact Mass:178.02416388
Monoisotopic Mass:178.02416388
Topological Polar Surface Area:29.5
Heavy Atom Count:12
Complexity:138
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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