6-Bromo-2,3-dihydro-4H-chromen-4-one
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6-Bromo-2,3-dihydro-4H-chromen-4-one
structure -
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CAS No:
49660-57-3
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Formula:
C9H7BrO2
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Chemical Name:
6-Bromo-2,3-dihydro-4H-chromen-4-one
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Synonyms:
BUTTPARK 35\07-34;4H-1-BENZOPYRAN-4-ONE, 6-BROMO-2,3-DIHYDRO-;6-BROMOCHROMANONE;6-BROMOCHROMAN-4-ONE;6-BROMO-2,3-DIHYDRO-4H-CHROMEN-4-ONE;AKOS BBS-00006811;6-Bromo-4-chromanone;6-Bromochromanone(6-Bromochroman-4-one)
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CAS No:
6-Bromo-2,3-dihydro-4H-chromen-4-one Basic Attributes
227.05
225.962936
1312995-182-4
DTXSID70400710
2932999099
Safety Information
NONH for all modes of transport
3
22
Xn
P264, P270, P301+P312, P330, P501
H302
|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P264, P270, P301+P312, P330, and P501|Aggregated GHS information provided by 40 companies from 2 notifications to the ECHA C&L Inventory.
6-Bromo-2,3-dihydro-4H-chromen-4-one Use and Manufacturing
Keep at room temperature, compound IV (150 g, 0.61 mol) is added to the 1.0 rises thickly sulfuric acid and stirred 1 hour. The reaction mixture is poured into ice in 500 g, the generation of a white solid. Filtering collecting white solid and air drying. The crude product is ethanol by recrystallization to obtain a white solid product 89 g (64percent).To mechanically stirred neat aluminum trichloride (18.0 g, 135 mmol, 2.50 equiv) was added 4-chromanone (8.00 g, 54.0 mmol) portionwise at room temperature. The resulting brown oil was stirred for 10 minutes and bromine (3.34 mL, 65.8 mmol, 1.20 equiv) was added portionwise. The mixture was stirred for 10 minutes, heated to 80 C for 10 minutes, cooled to 0 C and quenched with careful addition of ice. The mixture was then diluted with ether and water, the organic layer was washed with 1M hydrochloric acid (3x), brine, dried over sodium sulfate, filtered and concentrated. The resulting residue was purified on a 40M Biotage column (0 to 10percent ethyl acetate in hexanes over 30 minutes) to give 7.61 g of 6-BROMO-CHROMAN-4-ONE (Yield: 62percent). The isolated product contains 21percent DIBROMIDE. HL NMR (400 MHz, CDC13) : 8 2.80 (t, 2H), 4.53 (t, 2H), 6.85 (d, 1H), 7.53 (dd, 1H), 7.98 (d, 1H).
Computed Properties
Molecular Weight:227.05
XLogP3:2.1
Hydrogen Bond Acceptor Count:2
Exact Mass:225.96294
Monoisotopic Mass:225.96294
Topological Polar Surface Area:26.3
Heavy Atom Count:12
Complexity:193
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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