1-Fluoro-4-(trifluoromethoxy)benzene
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1-Fluoro-4-(trifluoromethoxy)benzene
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CAS No:
352-67-0
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Formula:
C7H4F4O
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Chemical Name:
1-Fluoro-4-(trifluoromethoxy)benzene
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Synonyms:
Benzene,1-fluoro-4-(trifluoromethoxy)-;Anisole,p,α,α,α-tetrafluoro-;1-Fluoro-4-(trifluoromethoxy)benzene;4-Fluorophenyl trifluoromethyl ether;4-(Trifluoromethoxy)fluorobenzene;4-Fluoro-α,α,α-trifluoroanisole;4-Fluoro(trifluoromethoxy)benzene;α,α,α,4-Tetrafluoroanisole;4-Trifluoromethoxyphenyl fluoride;4-Trifluoromethoxy-1-fluorobenzene
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CAS No:
1-Fluoro-4-(trifluoromethoxy)benzene Basic Attributes
180.1
180.10
206-523-2
DTXSID40188699
2909309090
Characteristics
9.2
3.2
Colorless liquid
1.323 g/cm3 @ Temp: 20 °C
104-105 °C
15.6±0.0 °C
1.412
Not miscible or difficult to mix in water.
Safety Information
II
3
UN 1993 3/PG 2
3
R11;R36/37/38
S16-S26-S36/37/39
F: Flammable;Xi: Irritant;
P210, P233, P240, P241, P242, P243, P261, P264, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P370+P378, P403+P233, P403+P235, P405, P501
H225
1-Fluoro-4-(trifluoromethoxy)benzene Use and Manufacturing
General procedure: A microwave vial (5 mL) was sealed under an inert atmosphere (Argon glovebox) with a stir bar, Selectfluor (177.1 mg, 0.5 mmol, 2 equiv), silver trifluoromethanesulfonate (12.8 mg, 0.05 mmol, 20 molpercent) and aryloxydifluoroacetic acids (0.25 mmol, 1.0 equiv). To this vial DCM (1.8 mL), trifluoroacetic acid (76.5 μL, 1.0 mmol, 4.0 equiv) and water (0.2 mL) were injected. This mixture was heated for an hour at 55 °C. The resulting mixture was cooled down to room temperature, diluted with dichloromethane (4 mL), washed with water (3×5 mL), brine (5 mL), dried over anhydrous MgSO4 and filtered. The dried extract was concentrated on a rotary evaporator. The resulting crude product was dissolved in a small quantity of dichloromethane and loaded on to a silica cartridge (10 g, Biotage), airdried and eluted with pentane. The pure fractions were combined and the solvent was evaporated to obtain the pure products.
Computed Properties
Molecular Weight:180.10
XLogP3:3.2
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:1
Exact Mass:180.01982740
Monoisotopic Mass:180.01982740
Topological Polar Surface Area:9.2
Heavy Atom Count:12
Complexity:137
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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1-Fluoro-4-(trifluoromethoxy)benzene
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