4-Bromo-2,6-dichlorobenzonitrile
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4-Bromo-2,6-dichlorobenzonitrile
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CAS No:
99835-27-5
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Formula:
C7H2BrCl2N
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Chemical Name:
4-Bromo-2,6-dichlorobenzonitrile
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Synonyms:
4-Bromo-2,6-dichlorobenzonitrile;Benzonitrile, 4-bromo-2,6-dichloro-;C7H2BrCl2N;SCHEMBL1630139;KS-00000HTD;DTXSID00543189;7005AC;ZINC63772425;AKOS016008707;DS-4636
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CAS No:
4-Bromo-2,6-dichlorobenzonitrile Use and Manufacturing
Synthesis of compound 9.2. To a suspension of compound 9.1 (7.0 g, 29 mmol, 1.0 equiv), in water (35 mL) was added cone, hydrochloric acid (14 mL). The suspension was cooled to 0 °C then sodium nitrite (2.2 g, 31.96mmol, 1.1 equiv) in water (7mL) was added dropwise at 0 °C and the reaction mixture was stirred for 30 minutes. In another flask, a solution of copper (I) cyanide (3.11 g, 37.86mmol, 1.2 equiv) and sodium cyanide (2.13 g, 43.5mmol, 1.5 equiv) in water (35mL) was heated to 70°C. The diazonium salt mixture was neutralized by solid sodium bicarbonate and added portion wise to the cyanide mixture at 70°C. The mixture was heated at 70 °C for 30 minutes. Upon completion, the mixture was cooled to room temperature and extracted with toluene. The organic layers were combined, dried over sodium sulfate, and concentrated under reduced pressure to obtain the crude material which was purified via flash column chromatography to furnish compound 9.2 (1.6g, 48percent).Synthesis of compound 9.3. To a solution of compound 9.2 (1.6 g, 6.37mmol, 1.0 equiv) in toluene (28 mL) was added ammonium chloride (1.7g, 31.8mmol, 5.0 equiv) at room temperature. Trimethylaluminum solution (2M in toluene) (2.29g, 31.8 mmol, 5.0 equiv) was added slowly under a nitrogen atmosphere. The mixture was heated at 110 C for 48 hrs. Upon completion, the reaction mixture was cooled to room temperature and silica was added followed by chloroform (50 mL). The resulting suspension was stirred for 30 minutes, filtered and the filter cake washed with 20% methanol in dichloromethane. The filtrate was concentrated under reduced pressure to obtain crude material, which was triturated with 10% ethyl acetate in hexane to yield compound 9.3 (1.6 g, 93%). MS (ES): m/z 269 [M+H]+.
Computed Properties
Molecular Weight:250.90
XLogP3:3.6
Hydrogen Bond Acceptor Count:1
Exact Mass:248.87477
Monoisotopic Mass:248.87477
Topological Polar Surface Area:23.8
Heavy Atom Count:11
Complexity:176
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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4-Bromo-2,6-dichlorobenzonitrile
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