Bis(trifluoroacetoxy)iodobenzene
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Bis(trifluoroacetoxy)iodobenzene
structure -
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CAS No:
2712-78-9
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Formula:
C10H5F6IO4
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Chemical Name:
Bis(trifluoroacetoxy)iodobenzene
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Synonyms:
Iodine,phenylbis(2,2,2-trifluoroacetato-κO)-;Benzene,[bis(trifluoroacetoxy)iodo]-;Iodine,phenylbis(trifluoroacetato-O)-;Iodine,phenylbis(trifluoroacetato-κO)-;Acetic acid,trifluoro-,iodine complex;Phenylbis(2,2,2-trifluoroacetato-κO)iodine;Iodobenzene bis(trifluoroacetate);Phenyliodine bis(trifluoroacetate);Phenyliodoso bis(trifluoroacetate);Phenyliodine(III) bis(trifluoroacetate);Bis(trifluoroacetoxy)iodobenzene;Bis(trifluoroacetato)phenyl iodide;Bis(trifluoroacetato)(phenyl)iodine;I,I-Bis(trifluoroacetoxy)iodobenzene;Iodobenzene di(trifluoroacetate);PIFA;Phenylbis(trifluoroacetato-κO)iodine;BTIB;Bis(trifluoroacetoxy)iodobenzne;Phenylbis(trifluoroacetyloxy)iodine;88800-88-8;154228-45-2;864461-24-5
- Categories:
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CAS No:
Bis(trifluoroacetoxy)iodobenzene Basic Attributes
430.04
430.04
764767
220-308-0
659SFV27XS
DTXSID40181584
29036990
Characteristics
52.6
5
White to pale yellow Crystalline Powder
1.95g/cm3
122-124 °C
115.624ºC
1.483
H2O: insoluble
Keep Cold
Safety Information
IRRITANT, KEEP COLD, LIGHT SENSITIVE
3
36/37/38
26-36-37/39
Xi
Irritant/Keep Cold
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501
H315
|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 47 companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Bis(trifluoroacetoxy)iodobenzene Use and Manufacturing
To aame-driedask, under Ar pressure (balloon), iodobenzene (28 ml, 250 mmol) was added, followed by TFA (100 ml) and CHClg (240 ml). Oxone (116 g, 377 mmol, 1.5 equiv) was added under vigorous stirring. Five minutes after the addition of all the oxone, the mixture was put on ice for 30 min, due to heat evolution. The ice bath was removed and the mixture was stirred for 2 days at rt. The solids were suspended in CHClg and filtered. The collected filtrate was evaporated to dryness under reduced pressure, yielding the bis-triuoroacetoxy iodobenzene as an off-white solid (89.3 g, 208 mmol, 83percent). 1H NMR (300 MHZ, Chloroform-d) 6 8.20 (d, J = 7.8 Hz, 2H), 7.74 (t, J = 7.4 Hz, 1H), 7.62 (t, J = 7.8 Hz, 2H).General procedure: In a typical experiment, a 20 ml scintillation vial was charged with glacial AcOH (2 ml), iodoarene (0.401 mmol) andCoCl2·6H2O (0.004 mmol, 1 molpercent) and was fitted with a rubber septum. The reaction vessel was purged with O2 for 5 min before acetaldehyde (4.07 mmol, 10.2 equiv.) was added in one portion. The reaction mixture was stirred under 1 atm O2, delivered by inflated balloon at 23 °C for 5 h. The solvent was removed in vacuo and the residuewasdissolved in CH2Cl2. The organic layer was washed with distilled water and extracted with CH2Cl2 (3 × 7 ml). The organic layer was dried over MgSO4 and solvent was removed in vacuo to afford the corresponding iodobenzene diacetate. The isolatedcompounds were characterized by 1H and 13C NMR spectroscopies.
In oxidation, cyclization, dehydrogenation, and dearomatization reactions.
Computed Properties
Molecular Weight:430.04
XLogP3:5
Hydrogen Bond Acceptor Count:10
Rotatable Bond Count:5
Exact Mass:429.91368
Monoisotopic Mass:429.91368
Topological Polar Surface Area:52.6
Heavy Atom Count:21
Complexity:360
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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Bis(trifluoroacetoxy)iodobenzene
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