3-(Trifluoromethoxy)iodobenzene
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3-(Trifluoromethoxy)iodobenzene
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CAS No:
198206-33-6
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Formula:
C7H4F3IO
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Chemical Name:
3-(Trifluoromethoxy)iodobenzene
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Synonyms:
1-IODO-3-(TRIFLUOROMETHOXY)BENZENE;3-(TRIFLUOROMETHOXY)IODOBENZENE;1-Iodo-3-(trifluoroMethoxy)benzene, 97+%;1-Iodo-3-(trifluoromethoxy)benzene 98%;3-Iodophenyl trifluoromethyl ether, 3-Iodo-alpha,alpha,alpha-trifluoroanisole;m-iodotrifluoromethoxybenzene;3-Iodo Trifluoromethoxy Benzene
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CAS No:
Characteristics
9.2
4.1
clear, very pale pink liquid
1.863 g/mL at 25 °C(lit.)
185-186 °C(lit.)
135 °F
n 20/D 1.5200(lit.)
0.384mmHg at 25°C
Safety Information
UN 1993 3/PG 3
3
36/37/38
26-36-37
Xi
Irritant
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 7 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
3-(Trifluoromethoxy)iodobenzene Use and Manufacturing
l-Iodo-3-(trifluoromethoxy)benzene:; To 3-(trifluoromethoxy)beπzenamine (17.7 g, 100.00 mmol) was added a solution OfNaNOA solution of l-iodo-3-(trifluoromethoxy)benzene (1, 9.08 g, 31.5 mmol) in N, N- dimethylformamide (63 mL) was added to sodium sulfide nonahydrate (5.30 g, 22. 1 mmol) and potassium carbonate (4.36 g, 31.5 mmol) in a pressure reactor. The mixture was degassed and backfilled with argon. Cuprous iodide (600 mg, 3.15 mmol) was added, the reactor was sealed and heated to 120 C. The mixture was heated at 120 C for 3 days, then it was cooled to room temperature and diluted with diethyl ether ( 100 mL) . The resulting mixture was filtered over Celite. The filtrate was washed with water ( 150 mL), and the aqueous layer was re-extracted with diethyl ether (2 x 100 mL) . All organic fractions were combined, washed 1 M aqueous solution of sodium hydroxide (2 x 100 mL), water ( 100 mL) and brine (70 mL) ; dried over anhydrous sodium sulfate and evaporated to dryness in vacuo. The residue was purified by flash column chromatography (Silicagel 60, 0.040-0.063 mm; eluent: cyclohexane) to give bis(3-(trifluoromethoxy)- phenyl)sulfane (2) as colorless liquid . Yield : 5.04 g (90%). RF (Si02, cyclohexane/ethyl acetate 95 : 5) : 0.45. JH NMR spectrum (300 MHz, CDCI3, deltaEta) : 7.41-7.33 (m, 2 H) ; 7.30-7.25 (m, 2 H) ; 7.20 (s, 20 H) ; 7.18-7. 12 (m, 2 H) . 19F NMR spectrum (282 MHz, CDCI3, 5F) : -57.91 (s) . LC-MS purity: 97% (UV 254 nm) . LC-MS Rt (Kinetex C18, 4.6 mm x 50 mm, acetonitrile/water 70 : 30 to 100 : 0 + 0.1% FA) : 3.48 min . LC-MS m/z : 355.2 (M + H)+
Computed Properties
Molecular Weight:288.01
XLogP3:4.1
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:1
Exact Mass:287.92590
Monoisotopic Mass:287.92590
Topological Polar Surface Area:9.2
Heavy Atom Count:12
Complexity:148
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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