6-broMo-4,4-diMethyl-3,4-dihydronaphthalen-1(2H)-one
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6-broMo-4,4-diMethyl-3,4-dihydronaphthalen-1(2H)-one
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CAS No:
98453-60-2
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Formula:
C12H13BrO
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Chemical Name:
6-broMo-4,4-diMethyl-3,4-dihydronaphthalen-1(2H)-one
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Synonyms:
98453-60-2;6-bromo-4,4-dimethyl-3,4-dihydronaphthalen-1(2h)-one;6-bromo-4,4-dimethyl-2,3-dihydronaphthalen-1-one;1(2H)-Naphthalenone, 6-bromo-3,4-dihydro-4,4-dimethyl-;SCHEMBL3893981;6-Bromo-4,4-dimethyl-3,4-dihydro-2H-naphthalen-1-one;CTK5I7986;ZINC36468411;4,4-Dimethyl-6-bromotetralin-1-one;AS-69520
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CAS No:
Safety Information
|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P264, P270, P280, P301+P312, P302+P352, P305+P351+P338, P321, P330, P332+P313, P337+P313, P362, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
6-broMo-4,4-diMethyl-3,4-dihydronaphthalen-1(2H)-one Use and Manufacturing
6-Bromo-4, 4-dimethyl-3, 4-dihydro-2H-naphthalen-1-one (Compound 3) To a solution of 7-bromo-1, 1-dimethyl-1, 2, 3, 4-tetrahydro-naphthalene (Compound 2, 1. 1 g, 4.62 mmol) in 10 mL of dichloromethane was added chromium (VI) oxide (72 mg, 0.46 mmol) and 5 mL of ter-butyl hydroperoxide solution (TBHP). After stirring at room temperature for 8 h, the mixture was diluted with water (20 mL), extracted with diethyl ether (3x 10 mL), washed with brine (1 x 10 mL), dried (MgS04) and concentrated at reduced pressure. Purification by flash chromatography (90: 10 hexane/ethyl acetate) yielded the title compound (920 mg, 79 percent yield) as a white solid: 1H NMR (CDC13, 300 MHz) 8 7.87 (d, J = 8. 1 Hz, 1H), 7.54 (d, J = 2.1 Hz, 1H), 7.42 (dd, J = 2.1, 8.1 Hz, 1H), 2.70 (dd, J = 6.3, 7.5 Hz, 2H), 2.01 (dd, J = 6.3, 7.5 Hz, 2H), 1.38 (s, 6H).To a solution of 7-bromo-1, 1-dimethyl-1, 2, 3, 4-tetrahydro-naphthalene (Compound 15, 1.1 g, 4.62 mmol) in 10 mL of dichloromethane was added chromium (VI) oxide (72 mg, 0.46 mmol) and 5 mL of tert-butyl hydroperoxide solution (TBHP). After stirring at room temperature for 8 h, the mixture was diluted with water (20 mL), extracted with diethyl ether (3*10 mL), washed with brine (1*10 mL), dried (MgSOc. 6-BROMO-4, 4-DIMETHYL-3, 4-DIHYDRO-2H-NAPHTHALEN-1-ONE A solution of 8.1 g (81 mmol) of chromium trioxide in 74 ml of acetic acid and 3.9 ml of water is added slowly to 14.3 g (60 mmol) of 7-BROM-1, 1- dimethyl-1, 2, 3, 4-TETRAHYDRONAPHTHALENE dissolved in 1.5 1 of acetic acid. The reaction medium is stirred for 15 hours, reduced to a volume of 500 ml by concentration, hydrolysed with ice, extracted with ethyl ether and neutralized with 35percent sodium hydroxide solution. The solid obtained is washed with heptane. A pink-white powder is obtained (8 g; 53percent).
Computed Properties
Molecular Weight:253.13
XLogP3:3.6
Hydrogen Bond Acceptor Count:1
Exact Mass:252.01498
Monoisotopic Mass:252.01498
Topological Polar Surface Area:17.1
Heavy Atom Count:14
Complexity:247
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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6-broMo-4,4-diMethyl-3,4-dihydronaphthalen-1(2H)-one
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