1-Bromo-3-methoxy-5-nitrobenzene
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1-Bromo-3-methoxy-5-nitrobenzene
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CAS No:
16618-67-0
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Formula:
C7H6BrNO3
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Chemical Name:
1-Bromo-3-methoxy-5-nitrobenzene
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Synonyms:
Benzene,1-bromo-3-methoxy-5-nitro-;Anisole,3-bromo-5-nitro-;1-Bromo-3-methoxy-5-nitrobenzene;3-Bromo-5-nitroanisole;3-Methoxy-5-nitrophenyl bromide;3-Bromo-5-methoxynitrobenzene
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CAS No:
Characteristics
55
2.4
1.640±0.06 g/cm3(Predicted)
188 °C
295.3±20.0 °C(Predicted)
132.4±21.8 °C
1.581
Room temperature.
0.003mmHg 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 4 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
1-Bromo-3-methoxy-5-nitrobenzene Use and Manufacturing
The 30.0g dinitrobenzene (0.18mmol) dissolved in 180 ml of concentrated sulfuric acid, heating to 80 °C, can keep the temperature in 80-90 °C between, the 44.5gNBS (0.25mol) is divided into nine batches to add to the above-mentioned solution, the reaction continued for 30 min, cooling the caster enters 600 ml ice water, separating white precipitation, filtration, washing, drying to obtain the white solid 3, 5-dinitro-bromophenylacetic 41.3g, yield 93.7percent ; measure 1g sodium (43.4mmol) dissolved in methanol to prepare a solution of sodium methylate, will 8.7g3, 5-dinitro-bromobenzene (35.2mmol) by adding the above methanol solution of sodium, 45 °C reflux reaction 2h, after cooling to room temperature, using 50mL1N after treatment of the hydrochloric acid solution, dichloromethane is used for extraction, the combined organic was saturated salt water washing 3 times, water-free magnesium sulfate drying, filtering drying solvent, crude column separation (petroleum ether: dichloromethane = 5:1) to obtain white powdery solid 3-methoxy-5-nitrobromobenzene 4.6g, yield: 56.3percent ; the 400mgPd/C adding 2.32g3-methoxy-5-nitro-bromobenzene (10mmol) dissolved in 25 ml methanol with 10 ml acetone in the solution, the hydrogen reaction at room temperature under the conditions of 3h, is filtered to remove Pd/C, to evaporate the solvent, column separation (petroleum ether: ethyl acetate = 4:1) to obtain light yellow solid 1.95g, yield: 96.5percent.a) Step B. 1-Bromo-3-methoxy-5-nitrobenzene 3, 5-Dinitrobromobenzene (1.25 g, 5.06 mmol) was stirred in methanol (12 mL) and a solution of sodium methoxide (0.5 M in methanol, 12.6 mL) was added. The mixture was heated to 60° C. for 2 hours and cooled to RT. The mixture was quenched with hydrogen chloride solution (1 N) and extracted with dichloromethane. Evaporation and purification by silica chromatography using ethyl acetate and hexanes gave the desired compound (1.0 g, 80percent). LCMS for C
Computed Properties
Molecular Weight:232.03
XLogP3:2.4
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:1
Exact Mass:230.95311
Monoisotopic Mass:230.95311
Topological Polar Surface Area:55
Heavy Atom Count:12
Complexity:171
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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1-Bromo-3-methoxy-5-nitrobenzene
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