3-FLUORO-4-IODOBENZONITRILE
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3-FLUORO-4-IODOBENZONITRILE
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CAS No:
887266-99-1
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Formula:
C7H3FIN
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Chemical Name:
3-FLUORO-4-IODOBENZONITRILE
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Synonyms:
4-Cyano-2-fluoroiodobenzene;5-Fluoro-4-iodobenzonitrile;3-FLUORO-4-IODOBENZONITRILE3;Fluoro-4-ioxynil
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CAS No:
Safety Information
IRRITANT, IRRITANT-HARMFUL
NONH for all modes of transport
3
22-37/38-41
26-39
Xi,Xn
Harmful
P261-P280-P305 + P351 + P338
H302-H315-H318-H335
|Danger|H302 (97.56%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 41 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
3-FLUORO-4-IODOBENZONITRILE Use and Manufacturing
A mixture of 4-amino-3-fluorobenzonitrile (5.0 g, 36.76 mmol) and p-toluenesulfonic acid (20.0 g, 105.2 mmol) in acetonitrile (50 mL) was stirred at RT for 4 h. Then aq. solution of NaNO2 (3.8 g, 55.07 mmol) and KI (9.15 g, 55.07 mmol) were added at 0°C and stirred further for lh. After the reaction completion, the reaction mixture was quenched with water, washed with an aqueous solution of NaHSO3 and extracted with EtOAc. The organic layerwas washed with water, brine, dried over Na2SO4 and concentrated to afford 4.0 g of the title product. ‘H NMR (300 MHz, CDC13): 7.94-7.89 (t, J = 8.4 Hz, 1H), 7.34-7.32 (d, J = 7.5 Hz, 1H), 7.21-7.19 (d, J= 8.1 Hz, 1H).
Computed Properties
Molecular Weight:247.01
XLogP3:2.4
Hydrogen Bond Acceptor Count:2
Exact Mass:246.92942
Monoisotopic Mass:246.92942
Topological Polar Surface Area:23.8
Heavy Atom Count:10
Complexity:162
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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