2-Bromo-1-[3-nitro-4-(phenylmethoxy)phenyl]ethanone
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![2-Bromo-1-[3-nitro-4-(phenylmethoxy)phenyl]ethanone structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220811/446b4a490f4c416ab333e2e3ea5e6ef1.png "2-Bromo-1-[3-nitro-4-(phenylmethoxy)phenyl]ethanone")
2-Bromo-1-[3-nitro-4-(phenylmethoxy)phenyl]ethanone
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CAS No:
43229-01-2
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Formula:
C15H12BrNO4
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Chemical Name:
2-Bromo-1-[3-nitro-4-(phenylmethoxy)phenyl]ethanone
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Synonyms:
Ethanone,2-bromo-1-[3-nitro-4-(phenylmethoxy)phenyl]-;2-Bromo-1-[3-nitro-4-(phenylmethoxy)phenyl]ethanone;4′-(Benzyloxy)-2-bromo-3′-nitroacetophenone;2-Bromo-4′-Benzyloxy-3′-nitroacetophenone;2-Bromo-1-(3-nitro-4-benzyloxyphenyl)ethanone;1-(Benzyloxy)-2-nitro-4-(2-bromoacetyl)benzene;4′-Benzyloxy-3′-nitro-2-bromoacetophenone;1-(4-(Benzyloxy)-3-nitrophenyl)-2-bromoethanone
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CAS No:
2-Bromo-1-[3-nitro-4-(phenylmethoxy)phenyl]ethanone Basic Attributes
350.16
350.16
1592732-453-0
DTXSID90454831
2914700090
Characteristics
72.1
3.7
1.5±0.1 g/cm3
135-137 °C @ Solvent: Ethanol
465.2°C at 760 mmHg
235.2±25.9 °C
1.627
Safety Information
P260, P264, P270, P273, P280, P302+P352, P305+P351+P338, P307+P311, P321, P332+P313, P337+P313, P362, P405, P501
H315
|Danger|H315 (33.33%): Causes skin irritation [Warning Skin corrosion/irritation]|P260, P264, P270, P273, P280, P302+P352, P305+P351+P338, P307+P311, P321, P332+P313, P337+P313, P362, 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.
2-Bromo-1-[3-nitro-4-(phenylmethoxy)phenyl]ethanone Use and Manufacturing
Step 2: 200 g of Intermediate 1 was added to 1000 ml of dichloromethane, 277 g of trimethylphenylammonium tribromide was added, the temperature was raised to 300 °C, and the reaction was carried out for 4 hours;The residual liquid is added to water, filtered, washed with water, and dried to obtain 253 g of 3-nitrate.Base 4-benzyloxy-2-bromoacetophenone, yield 98percent;1-(4-Benzyloxy-3-nitrophenyl)-2-bromoethanone (3): Phenyltrimethylammonium trlbromide (1.46g, 3.90 mmol) was added to a solution of l-(4- benzyloxy-3-nitrophenyl)ethanone (2) (1.04 g. 3.82 mmol) in anhydrous THF (15 niL) in three portions. The reaction mixture was stirred at rt for 12 h. Then an aqueous sodium bicarbonate solution (5percent, 10 mL) and an aqueous sodium thiosulfate solution (10percent, 5 niL) were added. The mixture was extracted with dichloromethane, and combined organics were concentrated by rotary evaporation. The resulting residue was purified by Biotage silica gel column chromatography elutiiig with dichloromethane to give bromo ketone 3 as a white solid (1 , 08 g, 81percent yield): Phenyltπmethylammonium tribromide (109.00 g, 290.00 mmol) was added to a solution of 1-(4-benzyloxy-3-nitrophenyl)ethanone (2) (65.60 g, 242, 00 mmol) in anhydrous THF (600 mL) in three portions, and the reaction mixture was stirred at rt for 12 h. The solids were then collected by filtration and the filtrate concentrated. The product w as precipitated from chloroform upon the addition of hexanes, then collected by filtration and dried under vacuum to give bromo ketone 3 as a light yellow solid (63.33 g. 75percent yield): To a suspension of 1-(4-(benzyloxy)-3-nitrophenyl)ethanone (9) (13.56 g, 50 mmol) in acetic acid (140 ml) was slowly added bromine (2.8 mL, 55 mmol) in acetic acid (60 ml) at room temperature. The mixture was stirred until the color faded out. Ice water (200 ml) was added to the mixture; the precipitate was ltered and washed with water. Crystallization of the crude solid in ethyl acetate gave the pale yellow crystals (13.1 g, 75percent yield). Mp. 137-138;
Computed Properties
Molecular Weight:350.16
XLogP3:3.7
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:5
Exact Mass:348.99497
Monoisotopic Mass:348.99497
Topological Polar Surface Area:72.1
Heavy Atom Count:21
Complexity:365
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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2-Bromo-1-[3-nitro-4-(phenylmethoxy)phenyl]ethanone
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