1-Bromo-4-iodo-2-methoxybenzene
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1-Bromo-4-iodo-2-methoxybenzene
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CAS No:
755027-18-0
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Formula:
C7H6BrIO
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Chemical Name:
1-Bromo-4-iodo-2-methoxybenzene
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Synonyms:
Benzene,1-bromo-4-iodo-2-methoxy-;1-Bromo-4-iodo-2-methoxybenzene;2-Bromo-5-iodoanisole
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CAS No:
Safety Information
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|H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, 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.
1-Bromo-4-iodo-2-methoxybenzene Use and Manufacturing
(102mg, 0.50 mmol) was treated with concentrated HCl (10 mL), cooled to 0 C, treated with a solution OF NAN02 (45MG, 0.65 mmol) in H20 (5 mL), stirred at 0 C for 1 hour, treated with a solution of KI (249mg, 1.5 mmol) in H20 (5 mL), stirred overnight while warming to room temperature, and extracted with ethyl acetate. The extract was washed with H20 and 10percent Na2S203, dried (MGS04), filtered, and concentrated to provide 147mg (94percent) of the desired product. MS (ESI) m/e 332 (M+20) + ; LH NMR (300 MHz, DMSO-d6) 8 7.39 (d, J = 1. 87 Hz, 1H), 7.34 (d, J = 8. 11 HZ, 1H), 7.24 (dd, J = 8. 11, 1. 87 HZ, 1H), 3.86 (s, 3H).Step 1: An oven-dried flask equipped with a magnetic stir bar was charged with l-bromo-4- chloro-2-fluoro-5-methoxy-benzene (100 mg, 0.42 mmol), (4-methoxyphenyl)boronic acid (69.8 mg, 0.46 mmol) and [l, l'-bis(diphenylphosphino)ferrocene] dichloropalladium(II) complex with dichloromethane (17.1 mg, 0.021 mmol). The flask was sealed with a rubber septum, and then evacuated and backfilled with argon (repeated a total of 3 X). l, 4-Dioxane (1.0 mL) and aqueous 1 M K2CO3 (0.5 mL, 0.5 mmol) were added and the reaction was heated to 90 C for 2 h. The reaction was cooled to room temperature, diluted with water (5 mL), and extracted with EtOAc (3 X). The combined organic phases were dried over Na2S04, and concentrated under reduced pressure. The residue was purified by column chromatography on silica gel, eluting with a EtOAc/hexanes gradient (0-10% EtOAc) to yield l-chloro-5-fluoro-2-methoxy-4-(4- methoxyphenyl)benzene (89.2 mg, 80%) as an off white solid. (1337) MS m/z 267.8 [M+H]+; 1H NMR (CDCL) d: 7.39 (dd, /= 8.8, 1.6 Hz, 2H), 7.13 (d, /= 9.5 Hz, 1H), 6.92 (d, J= 8.8 Hz, 2H), 6.85 (d, J= 6.9 Hz, 1H), 3.85 (s, 3H), 3.79 (s, 3H).
Computed Properties
Molecular Weight:312.93
XLogP3:3.2
Hydrogen Bond Acceptor Count:1
Rotatable Bond Count:1
Exact Mass:311.86467
Monoisotopic Mass:311.86467
Topological Polar Surface Area:9.2
Heavy Atom Count:10
Complexity:110
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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