2-(3,4,5-Trifluorophenyl)aniline
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2-(3,4,5-Trifluorophenyl)aniline
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CAS No:
915416-45-4
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Formula:
C12H8F3N
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Chemical Name:
2-(3,4,5-Trifluorophenyl)aniline
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Synonyms:
[1,1′-Biphenyl]-2-amine,3′,4′,5′-trifluoro-;3′,4′,5′-Trifluoro[1,1′-biphenyl]-2-amine;3′,4′,5′-Trifluorobiphenyl-2-ylamine;2-(3,4,5-Trifluorophenyl)aniline;3,4,5-Trifluoro-2′-aminobiphenyl;3′,4′,5′-Trifluorobiphenyl-2-amine
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CAS No:
Safety Information
Ⅲ
3077
9
|Warning|H317 (72.73%): May cause an allergic skin reaction [Warning Sensitization, Skin]|P261, P264, P272, P273, P280, P302+P352, P305+P351+P338, P321, P333+P313, P337+P313, P363, P391, and P501|Aggregated GHS information provided by 121 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
2-(3,4,5-Trifluorophenyl)aniline Use and Manufacturing
D.2Since the imine derivative was hydrolyzed completely to 3, 4, 5-trifluoro-2'-aminobiphenyl under the conditions of the quantitative HPLC analysis, the overall yield of biphenyl coupling product corresponded to the value of 123 mmol determined for 3, 4, 5-trifluoro-2'-aminobiphenyl by quantitative HPLC.Prepared 200 g of N-benzylidene-2-chloroaniline, 10 g of Ni(PCy)2Cl2 (bis(tricyclohexylphosphine)nickel(II) dichloride) and 600 mL of THF were added to a 2 L four-necked flask under nitrogen protection.The prepared zinc reagent was dropped into the reaction system at 30 ° C, and there was a significant exotherm. After the completion of the dropwise addition, the mixture was stirred for 3 hours.200 mL of 30percent sulfuric acid was added and stirred at 50 ° C for 2 h.After removing THF under reduced pressure, the system was cooled to 0 ° C and filtered to give abrown solid.The crude product is recrystallized with methanol and hexane to give a slightly brown solid powder 185g, 99.6percent, yield: 90.0percent.General procedure: To a dry 250 ml three-necked flask equipped with a magnetic stirrer was added 12.42 g (0.06 mol)Potassium o-nitrobenzoate, 0.22 g (0.0012 mol) cuprous iodide, 0.12 g (0.0004 mol) of palladium acetylacetonate [Pd(acac)2], 0.36 g (0.0014 mol) of triphenylphosphine (PPh3), 0.36 g (0.002 mol) of 1, 10-phenanthroline, 10.77 g (0.05 mol) of 3, 4, 5-trifluorobromobenzene (98.5percent by mass) and 80 g of anhydrous polyethylene glycol PEG-400, followed by vacuum displacement under nitrogen three times, stirring under nitrogen, stirring Warm up to 190°C, The reaction was 22 hours. The reaction was completed by gas chromatography or high pressure liquid chromatography.The reaction solution was cooled to room temperature, filtered, and 120 ml of water was added to the filtrate for uniform dilution.Extract three times with toluene (60 ml/time) and combine the extracts and wash twice with water (100 ml/sec).The organic phase was concentrated on a rotary evaporator and the resulting oily mixture was recrystallized from petroleum ether.After filtration, 10.81 g of yellow 3', 4', 5'-trifluoro-2-aminobiphenyl was obtained.Yield 96percent, purity 99percent.
Environmental transformation -> Pesticide transformation products (metabolite, successor)
M700F003 is a known environmental transformation product of Fluxapyroxad.
Computed Properties
Molecular Weight:223.19
XLogP3:3.1
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:1
Exact Mass:223.06088375
Monoisotopic Mass:223.06088375
Topological Polar Surface Area:26
Heavy Atom Count:16
Complexity:224
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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2-(3,4,5-Trifluorophenyl)aniline
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