3,5-Difluoro-4-iodoaniline
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3,5-Difluoro-4-iodoaniline
structure -
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CAS No:
1542-34-3
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Formula:
C6H4F2IN
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Chemical Name:
3,5-Difluoro-4-iodoaniline
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Synonyms:
3,5-Difluoro-4-iodoaniline;3,5-difluoro-4-iodobenzenamine;Benzenamine, 3,5-difluoro-4-iodo-;KSC494O3B;SCHEMBL2360976;3,5-difluoro-4-iodophenylamine;CTK3J4730;KS-00000NEM;DTXSID30514342;Benzenamine,3,5-difluoro-4-iodo-
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CAS No:
Characteristics
26
2.1
2.086±0.06 g/cm3(Predicted)
112
270.6±40.0 °C(Predicted)
117.5±27.3 °C
1.628
0.00678mmHg at 25°C
Safety Information
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 2 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
3,5-Difluoro-4-iodoaniline Use and Manufacturing
A suspension of 3, Sdifluoro4-4odoaniline (14.7 g, 55.9 mmol), CuT (0.745 g, 3.91 mmoi), bis(triphenyiphosphine)paiiadium(ll) dichioride (1 .59 g, 2, 24 mrnoi), methyl 4 ethynylbenzoate (9.05 , 55.9 mmol), TEA (114 mL) and THF (44.1 mL) is stirred at 60Cfor 3 hr. The mixture is cooled to RT and the solvent evaporated to dryness under reduced pressure. EtOAc (10() mL) and H2() (100 mL) are added, and the resulting solid is filtered over diatornaceous earth. The organic layer from the filtrate is separated, dried over MgSO4, and evaporated to dryness under reduced pressure. A 1:1 mixture of DCM:heptane (400 nI) is added to the resulting residue and the mixture is stirred at RT overnight. The resultingsolid is collected by filtration and dried under vacuum to obtain the title compound (8.0 g, 45.8% yield) as a brown solid. 'H NMR (300 MHz, DMSO-d6) oe 3.86 (s, 3H), 6.266.37 (m, 4H), 7.59 (d, J = 8.2 Hz, 2H), 7.96 (d, J = 8.5 Hz, 2H).
Computed Properties
Molecular Weight:255.00
XLogP3:2.1
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Exact Mass:254.93565
Monoisotopic Mass:254.93565
Topological Polar Surface Area:26
Heavy Atom Count:10
Complexity:110
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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